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

C23H20ClN5O — CID 2006548

IUPAC13-[(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
SMILESCC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN5O/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-/m0/s1
InChIKeyRILOJFCDWBZWPI-AWEZNQCLSA-N
MW417.90 g/mol
LogP4.97
Rot. Bonds4

About 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

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 (PubChem CID 2006548) has the molecular formula C23H20ClN5O and a molecular weight of 417.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-[(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
PubChem CID2006548
Molecular FormulaC23H20ClN5O
Molecular Weight417.90 g/mol
Exact Mass417.14
IUPAC Name13-[(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
SMILESCC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN5O/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-/m0/s1
InChIKeyRILOJFCDWBZWPI-AWEZNQCLSA-N
XLogP4.97
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is RILOJFCDWBZWPI-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20ClN5O/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-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 417.90 g/mol, XLogP of 4.97, 4 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-[(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 is sourced from PubChem (CID 2006548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).