azepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine

C126H247N9O7S4 — CID 158157348

IUPACazepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine
SMILESC1=CCCC1.C1=CCCC1.C1=CCCCC1.C1=CCCCCC1.C1=CCCNCC1.C1=NCCC1.C1=NCCC1.C1CCC1.C1CCCC1.C1CCCC1.C1CCCCC1.C1CCCCC1.C1CCCCCC1.C1CCCCCCC1.C1CCCNCC1.C1CCCOCC1.C1CCCSCC1.C1CCNC1.C1CCNC1.C1COCCN1.C1COCCO1.C1COCN1.C1COCO1.C1CSCCN1.C1CSCCS1
InChIInChI=1S/C8H16.C7H14.C7H12.C6H13N.C6H11N.C6H12O.C6H12S.2C6H12.C6H10.2C5H10.2C5H8.C4H9NO.C4H9NS.2C4H9N.2C4H7N.C4H8O2.C4H8S2.C4H8.C3H7NO.C3H6O2/c1-2-4-6-8-7-5-3-1;6*1-2-4-6-7-5-3-1;3*1-2-4-6-5-3-1;4*1-2-4-5-3-1;2*1-3-6-4-2-5-1;4*1-2-4-5-3-1;2*1-2-6-4-3-5-1;1-2-4-3-1;2*1-2-5-3-4-1/h1-8H2;1-7H2;1-2H,3-7H2;7H,1-6H2;1-2,7H,3-6H2;2*1-6H2;2*1-6H2;1-2H,3-6H2;2*1-5H2;2*1-2H,3-5H2;2*5H,1-4H2;2*5H,1-4H2;2*3H,1-2,4H2;2*1-4H2;1-4H2;4H,1-3H2;1-3H2
InChIKeyFVVVQKQVSCWQJZ-UHFFFAOYSA-N
MW2128.69 g/mol
LogP33.44
Rot. Bonds

About azepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine

azepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine (PubChem CID 158157348) has the molecular formula C126H247N9O7S4 and a molecular weight of 2128.69 g/mol. Its IUPAC name is azepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine.

Molecular Properties

Compound Nameazepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine
PubChem CID158157348
Molecular FormulaC126H247N9O7S4
Molecular Weight2128.69 g/mol
Exact Mass2126.81
IUPAC Nameazepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine
SMILESC1=CCCC1.C1=CCCC1.C1=CCCCC1.C1=CCCCCC1.C1=CCCNCC1.C1=NCCC1.C1=NCCC1.C1CCC1.C1CCCC1.C1CCCC1.C1CCCCC1.C1CCCCC1.C1CCCCCC1.C1CCCCCCC1.C1CCCNCC1.C1CCCOCC1.C1CCCSCC1.C1CCNC1.C1CCNC1.C1COCCN1.C1COCCO1.C1COCN1.C1COCO1.C1CSCCN1.C1CSCCS1
InChIInChI=1S/C8H16.C7H14.C7H12.C6H13N.C6H11N.C6H12O.C6H12S.2C6H12.C6H10.2C5H10.2C5H8.C4H9NO.C4H9NS.2C4H9N.2C4H7N.C4H8O2.C4H8S2.C4H8.C3H7NO.C3H6O2/c1-2-4-6-8-7-5-3-1;6*1-2-4-6-7-5-3-1;3*1-2-4-6-5-3-1;4*1-2-4-5-3-1;2*1-3-6-4-2-5-1;4*1-2-4-5-3-1;2*1-2-6-4-3-5-1;1-2-4-3-1;2*1-2-5-3-4-1/h1-8H2;1-7H2;1-2H,3-7H2;7H,1-6H2;1-2,7H,3-6H2;2*1-6H2;2*1-6H2;1-2H,3-6H2;2*1-5H2;2*1-2H,3-5H2;2*5H,1-4H2;2*5H,1-4H2;2*3H,1-2,4H2;2*1-4H2;1-4H2;4H,1-3H2;1-3H2
InChIKeyFVVVQKQVSCWQJZ-UHFFFAOYSA-N
XLogP33.44
TPSA173.54 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002128.69
LogP ≤ 533.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze azepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine with MolForge

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Related Compounds

cyclobutane;cyclohexane;cyclohexene;cyclopentane;cyclopropane;1,4-dioxane;morpholine;oxane;oxetane;oxolane
CID 159317335
cyclohexane;cyclopentane;oxane;oxolane;tris(piperidine);bis(pyrrolidine);thiane;thiolane
CID 159787478
azepane;azetidine;aziridine;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;1,4-dioxepane;1,4-dithiane;1,4-dithiepane;morpholine;oxane;1,4-oxathiane;1,4-oxathiepane;1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperazine;piperidine;pyrrolidine;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane;thiomorpholine
CID 160905652
cyclobutane;bis(cycloheptane);cyclopentane;tris(cyclopentanone);cyclopentene;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;morpholine;oxepane;oxirane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine
CID 165066252
cyclohexane;cyclopentane;ethane;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;pyrrolidine;thiomorpholine
CID 162002858
azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine
CID 159808302
oxepane;piperazine;thiomorpholine
CID 160642361
imidazolidine;morpholine;oxane;1,3-oxazolidine;oxolane;piperazine;piperidine;pyrrolidine;1,3-thiazolidine
CID 162108136
cyclohexene;morpholine
CID 21499984
1,3-oxazolidine;thiolane
CID 174641795
1-oxa-3,12-diazacycloheptadecane
CID 174945587
1-oxa-4,16-diazacyclohenicosane
CID 66747485

Frequently Asked Questions

What is the IUPAC name of azepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine?
The IUPAC name of azepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine (CID 158157348) is azepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine.
What is the SMILES notation for azepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine?
The canonical SMILES for azepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine is C1=CCCC1.C1=CCCC1.C1=CCCCC1.C1=CCCCCC1.C1=CCCNCC1.C1=NCCC1.C1=NCCC1.C1CCC1.C1CCCC1.C1CCCC1.C1CCCCC1.C1CCCCC1.C1CCCCCC1.C1CCCCCCC1.C1CCCNCC1.C1CCCOCC1.C1CCCSCC1.C1CCNC1.C1CCNC1.C1COCCN1.C1COCCO1.C1COCN1.C1COCO1.C1CSCCN1.C1CSCCS1.
What is the InChIKey of azepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine?
The InChIKey is FVVVQKQVSCWQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.C7H14.C7H12.C6H13N.C6H11N.C6H12O.C6H12S.2C6H12.C6H10.2C5H10.2C5H8.C4H9NO.C4H9NS.2C4H9N.2C4H7N.C4H8O2.C4H8S2.C4H8.C3H7NO.C3H6O2/c1-2-4-6-8-7-5-3-1;6*1-2-4-6-7-5-3-1;3*1-2-4-6-5-3-1;4*1-2-4-5-3-1;2*1-3-6-4-2-5-1;4*1-2-4-5-3-1;2*1-2-6-4-3-5-1;1-2-4-3-1;2*1-2-5-3-4-1/h1-8H2;1-7H2;1-2H,3-7H2;7H,1-6H2;1-2,7H,3-6H2;2*1-6H2;2*1-6H2;1-2H,3-6H2;2*1-5H2;2*1-2H,3-5H2;2*5H,1-4H2;2*5H,1-4H2;2*3H,1-2,4H2;2*1-4H2;1-4H2;4H,1-3H2;1-3H2.
What are the key properties of azepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine?
azepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine has a molecular weight of 2128.69 g/mol, XLogP of 33.44, 0 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine is sourced from PubChem (CID 158157348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).