14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

C22H18ClN3O3S — CID 3697737

IUPAC14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCC1(C)Cc2nc3sc4c(=O)n(CC(=O)c5ccc(Cl)cc5)cnc4c3cc2CO1
InChIInChI=1S/C22H18ClN3O3S/c1-22(2)8-16-13(10-29-22)7-15-18-19(30-20(15)25-16)21(28)26(11-24-18)9-17(27)12-3-5-14(23)6-4-12/h3-7,11H,8-10H2,1-2H3
InChIKeyBXFLCPYDXGYRKC-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.39
Rot. Bonds3

About 14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (PubChem CID 3697737) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
PubChem CID3697737
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCC1(C)Cc2nc3sc4c(=O)n(CC(=O)c5ccc(Cl)cc5)cnc4c3cc2CO1
InChIInChI=1S/C22H18ClN3O3S/c1-22(2)8-16-13(10-29-22)7-15-18-19(30-20(15)25-16)21(28)26(11-24-18)9-17(27)12-3-5-14(23)6-4-12/h3-7,11H,8-10H2,1-2H3
InChIKeyBXFLCPYDXGYRKC-UHFFFAOYSA-N
XLogP4.39
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one 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

2-Allyl-3,8,8-trimethyl-8,9-dihydro-2H,6H-7-oxa-11-thia-2,4,10-triaza-benzo[b]fluoren-1-one
CID 753338
1-amino-N-(4-chlorophenyl)-8,8-dimethyl-5-(morpholin-4-yl)-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxamide
CID 1386229
3-benzyl-2-ethyl-8,8-dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 2959420
3-(2-(diethylamino)ethyl)-2-ethyl-8,8-dimethyl-7,8-dihydro-3H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(10H)-one
CID 2959893
N-Benzyl-2-(8,8-dimethyl-1-oxo-8,9-dihydro-1H,6H-7-oxa-11-thia-2,4,10-triaza-benzo[b]fluoren-2-yl)-ac etamide
CID 3946061
N-Benzhydryl-2-(8,8-dimethyl-1-oxo-8,9-dihydro-1H,6H-7-oxa-11-thia-2,4,10-triaza-benzo[b]fluoren-2-yl)-acetamide
CID 4243407
1-amino-N-(3-chlorophenyl)-8,8-dimethyl-5-morpholino-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxamide
CID 4356102
10-(2-Amino-ethylamino)-9-(3-chloro-phenyl)-2,2,5-trimethyl-1,4-dihydro-2H,9H-3-oxa-7-thia-6,9,11-tria za-benzo[c]fluoren-8-one
CID 4859726
9-(3-Chloro-phenyl)-10-(2-hydroxy-ethylamino)-2,2,5-trimethyl-1,4-dihydro-2H,9H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-one
CID 4860384
9-(3-Chloro-phenyl)-10-(2-dimethylamino-ethylamino)-2,2,5-trimethyl-1,4-dihydro-2H,9H-3-oxa-7-thia-6, 9,11-triaza-benzo[c]fluoren-8-one
CID 4889414
9-(3-Chloro-phenyl)-10-(2-methoxy-ethylamino)-2,2,5-trimethyl-1,4-dihydro-2H,9H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-one
CID 4896185
3-[2-(diethylamino)ethyl]-2,8,8-trimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 1414401

Frequently Asked Questions

What is the IUPAC name of 14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The IUPAC name of 14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (CID 3697737) is 14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.
What is the SMILES notation for 14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The canonical SMILES for 14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is CC1(C)Cc2nc3sc4c(=O)n(CC(=O)c5ccc(Cl)cc5)cnc4c3cc2CO1.
What is the InChIKey of 14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The InChIKey is BXFLCPYDXGYRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-22(2)8-16-13(10-29-22)7-15-18-19(30-20(15)25-16)21(28)26(11-24-18)9-17(27)12-3-5-14(23)6-4-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one has a molecular weight of 439.92 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is sourced from PubChem (CID 3697737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).