4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one

C21H16FN3O2 — CID 25066617

IUPAC4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one
SMILESCOc1ccc(-c2cc3c(ccc4c5c([nH]c43)CCNC5=O)cn2)cc1F
InChIInChI=1S/C21H16FN3O2/c1-27-18-5-3-11(8-15(18)22)17-9-14-12(10-24-17)2-4-13-19-16(25-20(13)14)6-7-23-21(19)26/h2-5,8-10,25H,6-7H2,1H3,(H,23,26)
InChIKeyHPRZHOXXSQXEIJ-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.82
Rot. Bonds2

About 4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one

4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one (PubChem CID 25066617) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one
PubChem CID25066617
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one
SMILESCOc1ccc(-c2cc3c(ccc4c5c([nH]c43)CCNC5=O)cn2)cc1F
InChIInChI=1S/C21H16FN3O2/c1-27-18-5-3-11(8-15(18)22)17-9-14-12(10-24-17)2-4-13-19-16(25-20(13)14)6-7-23-21(19)26/h2-5,8-10,25H,6-7H2,1H3,(H,23,26)
InChIKeyHPRZHOXXSQXEIJ-UHFFFAOYSA-N
XLogP3.82
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-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

Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3u
CID 5330739
6-Fluoro-5-methoxy-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one
CID 9921823
Pyrrolopyridine, 29
CID 16720207
2-[5-(2-Methoxyethoxy)pyridin-3-Yl]-8,9,10,11-Tetrahydro-7h-Pyrido[3',4':4,5]pyrrolo[2,3-F]isoquinolin-7-One
CID 25066416
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methoxyphenyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507829
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indol-4-yl)methanone
CID 90298431
N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1H-indole-4-carboxamide
CID 155681500
1-(1H-Indol-3-ylcarbonyl)-N-(4-methoxybenzyl)formamide
CID 1588018
Nicotinamide, N-(2-(5-methoxyindol-3-yl)ethyl)-
CID 207354
2-(6-fluoro-1H-indol-3-yl)-N-(3-methoxyphenyl)-2-oxoacetamide
CID 16762234
N-[2-(dimethylamino)ethyl]-9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazole-1-carboxamide
CID 9999601
2-(5-(4-(4-fluorobenzyl)piperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 10310740

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one?
The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one (CID 25066617) is 4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one.
What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one?
The canonical SMILES for 4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one is COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CCNC5=O)cn2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one?
The InChIKey is HPRZHOXXSQXEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2/c1-27-18-5-3-11(8-15(18)22)17-9-14-12(10-24-17)2-4-13-19-16(25-20(13)14)6-7-23-21(19)26/h2-5,8-10,25H,6-7H2,1H3,(H,23,26).
What are the key properties of 4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one?
4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one has a molecular weight of 361.38 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyphenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one is sourced from PubChem (CID 25066617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).