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

C23H20ClN5O — CID 2007376

IUPAC13-[(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
SMILESCC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H20ClN5O/c1-4-14(3)28-12-25-21-19(23(28)30)20-22(27-18-8-6-5-7-17(18)26-20)29(21)15-10-9-13(2)16(24)11-15/h5-12,14H,4H2,1-3H3/t14-/m0/s1
InChIKeyMKOGVBBRNOLAKM-AWEZNQCLSA-N
MW417.90 g/mol
LogP5.22
Rot. Bonds3

About 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

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 (PubChem CID 2007376) has the molecular formula C23H20ClN5O and a molecular weight of 417.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-[(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
PubChem CID2007376
Molecular FormulaC23H20ClN5O
Molecular Weight417.90 g/mol
Exact Mass417.14
IUPAC Name13-[(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
SMILESCC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H20ClN5O/c1-4-14(3)28-12-25-21-19(23(28)30)20-22(27-18-8-6-5-7-17(18)26-20)29(21)15-10-9-13(2)16(24)11-15/h5-12,14H,4H2,1-3H3/t14-/m0/s1
InChIKeyMKOGVBBRNOLAKM-AWEZNQCLSA-N
XLogP5.22
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is MKOGVBBRNOLAKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20ClN5O/c1-4-14(3)28-12-25-21-19(23(28)30)20-22(27-18-8-6-5-7-17(18)26-20)29(21)15-10-9-13(2)16(24)11-15/h5-12,14H,4H2,1-3H3/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 417.90 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2007376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).