13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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

C23H20FN5O — CID 7524549

IUPAC13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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
SMILESCC[C@@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(F)cc1
InChIInChI=1S/C23H20FN5O/c1-3-14(2)29-13-25-21-19(23(29)30)20-22(27-18-7-5-4-6-17(18)26-20)28(21)12-15-8-10-16(24)11-9-15/h4-11,13-14H,3,12H2,1-2H3/t14-/m1/s1
InChIKeyMFCRAPXAUFGMBG-CQSZACIVSA-N
MW401.45 g/mol
LogP4.45
Rot. Bonds4

About 13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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

13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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 (PubChem CID 7524549) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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.

Molecular Properties

Compound Name13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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
PubChem CID7524549
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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
SMILESCC[C@@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(F)cc1
InChIInChI=1S/C23H20FN5O/c1-3-14(2)29-13-25-21-19(23(29)30)20-22(27-18-7-5-4-6-17(18)26-20)28(21)12-15-8-10-16(24)11-9-15/h4-11,13-14H,3,12H2,1-2H3/t14-/m1/s1
InChIKeyMFCRAPXAUFGMBG-CQSZACIVSA-N
XLogP4.45
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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 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

13-[(2S)-butan-2-yl]-17-[(4-chlorophenyl)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 2006548
13-[(2S)-butan-2-yl]-17-[(2-chlorophenyl)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 2008743
13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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 2006518
17-[(4-fluorophenyl)methyl]-13-hexyl-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 2029111
13-butan-2-yl-17-(2-fluorophenyl)-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 4688727
13-butan-2-yl-17-(4-ethoxyphenyl)-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 3776406
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-(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
17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-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 2032282
17-benzyl-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 4545475
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
17-[(2R)-butan-2-yl]-13-hexyl-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 2028321

Frequently Asked Questions

What is the IUPAC name of 13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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?
The IUPAC name of 13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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 7524549) is 13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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.
What is the SMILES notation for 13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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?
The canonical SMILES for 13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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 is CC[C@@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(F)cc1.
What is the InChIKey of 13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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?
The InChIKey is MFCRAPXAUFGMBG-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20FN5O/c1-3-14(2)29-13-25-21-19(23(29)30)20-22(27-18-7-5-4-6-17(18)26-20)28(21)12-15-8-10-16(24)11-9-15/h4-11,13-14H,3,12H2,1-2H3/t14-/m1/s1.
What are the key properties of 13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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?
13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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 has a molecular weight of 401.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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 is sourced from PubChem (CID 7524549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).