17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C24H20ClN5O2 — CID 3816422

IUPAC17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCOc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C4CCCC4)cnc32)cc1Cl
InChIInChI=1S/C24H20ClN5O2/c1-32-19-11-10-15(12-16(19)25)30-22-20(24(31)29(13-26-22)14-6-2-3-7-14)21-23(30)28-18-9-5-4-8-17(18)27-21/h4-5,8-14H,2-3,6-7H2,1H3
InChIKeyFMBLLHPLUXKSEI-UHFFFAOYSA-N
MW445.91 g/mol
LogP5.06
Rot. Bonds3

About 17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 3816422) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID3816422
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC Name17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCOc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C4CCCC4)cnc32)cc1Cl
InChIInChI=1S/C24H20ClN5O2/c1-32-19-11-10-15(12-16(19)25)30-22-20(24(31)29(13-26-22)14-6-2-3-7-14)21-23(30)28-18-9-5-4-8-17(18)27-21/h4-5,8-14H,2-3,6-7H2,1H3
InChIKeyFMBLLHPLUXKSEI-UHFFFAOYSA-N
XLogP5.06
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Related Compounds

17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 3731620
17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 3804301
17-(3-chloro-4-methoxyphenyl)-13-[(4-chlorophenyl)methyl]-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 3749641
17-(3-chloro-4-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2009301
13-[(2S)-butan-2-yl]-17-(3,4-dimethoxyphenyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2013054
13-[(2S)-butan-2-yl]-17-(3-chloro-4-methylphenyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2007376
13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 40838350
1-(3-chloro-4-methoxyphenyl)quinoxalin-2-one
CID 160953694
3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2607811
3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 20966826
3-cyclobutylquinazolin-4-one
CID 171781936
13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 4301858

Frequently Asked Questions

What is the IUPAC name of 17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 3816422) is 17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is COc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C4CCCC4)cnc32)cc1Cl.
What is the InChIKey of 17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is FMBLLHPLUXKSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c1-32-19-11-10-15(12-16(19)25)30-22-20(24(31)29(13-26-22)14-6-2-3-7-14)21-23(30)28-18-9-5-4-8-17(18)27-21/h4-5,8-14H,2-3,6-7H2,1H3.
What are the key properties of 17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 445.91 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-chloro-4-methoxyphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 3816422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).