azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine

C241H515N11O6S — CID 162037298

IUPACazepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine
SMILESC.C1CC2CC(C1)C2.C1CC2CCC1CC2.C1CCC1.C1CCCC1.C1CCCCCC1.C1CCCNCC1.C1CCNC1.C1CCNCC1.C1CCOCC1.C1CNCCN1.C1CNCCNC1.C1CNCCOC1.C1COCCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1CC1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)OCCO2.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C9H10.C8H9N.C8H7N.C8H8O2.C8H6O.C8H6S.C8H14.C7H12.C7H14.C6H13N.C6H12.C5H12N2.C5H11NO.C5H11N.C5H10O.C5H10.C4H10N2.C4H9NO.C4H9N.C4H8.19C4H10.20C2H6.CH4/c1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-8-5-3-7(1)4-6-8;1-2-6-4-7(3-1)5-6;2*1-2-4-6-7-5-3-1;1-5(2)6-3-4-6;1-2-6-4-5-7-3-1;1-2-6-3-5-7-4-1;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;1-2-4-5-3-1;1-2-4-3-1;19*1-4(2)3;20*1-2;/h1-2,4-5H,3,6-7H2;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;2*1-6H;7-8H,1-6H2;6-7H,1-5H2;1-7H2;7H,1-6H2;5-6H,3-4H2,1-2H3;6-7H,1-5H2;6H,1-5H2;6H,1-5H2;1-5H2;1-5H2;5-6H,1-4H2;5H,1-4H2;5H,1-4H2;1-4H2;19*4H,1-3H3;20*1-2H3;1H4
InChIKeyYWUWZTMOZNNKEX-UHFFFAOYSA-N
MW3695.91 g/mol
LogP80.43
Rot. Bonds1

About azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine

azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine (PubChem CID 162037298) has the molecular formula C241H515N11O6S and a molecular weight of 3695.91 g/mol. Its IUPAC name is azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine.

Molecular Properties

Compound Nameazepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine
PubChem CID162037298
Molecular FormulaC241H515N11O6S
Molecular Weight3695.91 g/mol
Exact Mass3693.01
IUPAC Nameazepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine
SMILESC.C1CC2CC(C1)C2.C1CC2CCC1CC2.C1CCC1.C1CCCC1.C1CCCCCC1.C1CCCNCC1.C1CCNC1.C1CCNCC1.C1CCOCC1.C1CNCCN1.C1CNCCNC1.C1CNCCOC1.C1COCCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1CC1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)OCCO2.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C9H10.C8H9N.C8H7N.C8H8O2.C8H6O.C8H6S.C8H14.C7H12.C7H14.C6H13N.C6H12.C5H12N2.C5H11NO.C5H11N.C5H10O.C5H10.C4H10N2.C4H9NO.C4H9N.C4H8.19C4H10.20C2H6.CH4/c1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-8-5-3-7(1)4-6-8;1-2-6-4-7(3-1)5-6;2*1-2-4-6-7-5-3-1;1-5(2)6-3-4-6;1-2-6-4-5-7-3-1;1-2-6-3-5-7-4-1;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;1-2-4-5-3-1;1-2-4-3-1;19*1-4(2)3;20*1-2;/h1-2,4-5H,3,6-7H2;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;2*1-6H;7-8H,1-6H2;6-7H,1-5H2;1-7H2;7H,1-6H2;5-6H,3-4H2,1-2H3;6-7H,1-5H2;6H,1-5H2;6H,1-5H2;1-5H2;1-5H2;5-6H,1-4H2;5H,1-4H2;5H,1-4H2;1-4H2;19*4H,1-3H3;20*1-2H3;1H4
InChIKeyYWUWZTMOZNNKEX-UHFFFAOYSA-N
XLogP80.43
TPSA195.38 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds1
Heavy Atoms259
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003695.91
LogP ≤ 580.43
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Analyze azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azepane;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1H-indene;ethane;1H-indole;undecakis(2-methylpropane);1,4-oxazepane;propan-2-ylcyclopropane;pyrrolidine
CID 162231158
1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine)
CID 159588577
1-benzofuran;1-benzothiophene;1H-indole;methane
CID 159295351
2,3-dihydro-1H-indole;ethane;1H-indole;piperidine
CID 160955501
1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane)
CID 161180897
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline
CID 159104145
azepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane
CID 160559147
1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine
CID 160699400
2-azabicyclo[2.2.1]heptane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline
CID 160857103
1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one
CID 159638336
1H-benzimidazole;1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine
CID 161090931
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5,6-dihydro-4H-cyclopenta[b]furan;5,6-dihydro-4H-cyclopenta[b]thiophene;ethane;1H-indole;[1,3]oxazolo[4,5-b]pyridine;1,4,5,6-tetrahydrocyclopenta[b]pyrrole
CID 159656983

Frequently Asked Questions

What is the IUPAC name of azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine?
The IUPAC name of azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine (CID 162037298) is azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine.
What is the SMILES notation for azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine?
The canonical SMILES for azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine is C.C1CC2CC(C1)C2.C1CC2CCC1CC2.C1CCC1.C1CCCC1.C1CCCCCC1.C1CCCNCC1.C1CCNC1.C1CCNCC1.C1CCOCC1.C1CNCCN1.C1CNCCNC1.C1CNCCOC1.C1COCCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1CC1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)OCCO2.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine?
The InChIKey is YWUWZTMOZNNKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C8H9N.C8H7N.C8H8O2.C8H6O.C8H6S.C8H14.C7H12.C7H14.C6H13N.C6H12.C5H12N2.C5H11NO.C5H11N.C5H10O.C5H10.C4H10N2.C4H9NO.C4H9N.C4H8.19C4H10.20C2H6.CH4/c1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-8-5-3-7(1)4-6-8;1-2-6-4-7(3-1)5-6;2*1-2-4-6-7-5-3-1;1-5(2)6-3-4-6;1-2-6-4-5-7-3-1;1-2-6-3-5-7-4-1;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;1-2-4-5-3-1;1-2-4-3-1;19*1-4(2)3;20*1-2;/h1-2,4-5H,3,6-7H2;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;2*1-6H;7-8H,1-6H2;6-7H,1-5H2;1-7H2;7H,1-6H2;5-6H,3-4H2,1-2H3;6-7H,1-5H2;6H,1-5H2;6H,1-5H2;1-5H2;1-5H2;5-6H,1-4H2;5H,1-4H2;5H,1-4H2;1-4H2;19*4H,1-3H3;20*1-2H3;1H4.
What are the key properties of azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine?
azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine has a molecular weight of 3695.91 g/mol, XLogP of 80.43, 1 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine is sourced from PubChem (CID 162037298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).