(3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one

C27H22N2O — CID 163133670

IUPAC(3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one
SMILESC[C@@H]1Cn2c(=O)c(-c3ccccc3)c(-c3ccccc3)c3c4ccccc4n(c32)C1
InChIInChI=1S/C27H22N2O/c1-18-16-28-22-15-9-8-14-21(22)25-23(19-10-4-2-5-11-19)24(20-12-6-3-7-13-20)27(30)29(17-18)26(25)28/h2-15,18H,16-17H2,1H3/t18-/m0/s1
InChIKeyHCEPHDSJVMCMEA-SFHVURJKSA-N
MW390.49 g/mol
LogP5.94
Rot. Bonds2

About (3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one

(3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one (PubChem CID 163133670) has the molecular formula C27H22N2O and a molecular weight of 390.49 g/mol. Its IUPAC name is (3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one.

Molecular Properties

Compound Name(3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one
PubChem CID163133670
Molecular FormulaC27H22N2O
Molecular Weight390.49 g/mol
Exact Mass390.17
IUPAC Name(3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one
SMILESC[C@@H]1Cn2c(=O)c(-c3ccccc3)c(-c3ccccc3)c3c4ccccc4n(c32)C1
InChIInChI=1S/C27H22N2O/c1-18-16-28-22-15-9-8-14-21(22)25-23(19-10-4-2-5-11-19)24(20-12-6-3-7-13-20)27(30)29(17-18)26(25)28/h2-15,18H,16-17H2,1H3/t18-/m0/s1
InChIKeyHCEPHDSJVMCMEA-SFHVURJKSA-N
XLogP5.94
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one?
The IUPAC name of (3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one (CID 163133670) is (3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one.
What is the SMILES notation for (3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one?
The canonical SMILES for (3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one is C[C@@H]1Cn2c(=O)c(-c3ccccc3)c(-c3ccccc3)c3c4ccccc4n(c32)C1.
What is the InChIKey of (3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one?
The InChIKey is HCEPHDSJVMCMEA-SFHVURJKSA-N. The full InChI is InChI=1S/C27H22N2O/c1-18-16-28-22-15-9-8-14-21(22)25-23(19-10-4-2-5-11-19)24(20-12-6-3-7-13-20)27(30)29(17-18)26(25)28/h2-15,18H,16-17H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one?
(3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one has a molecular weight of 390.49 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one is sourced from PubChem (CID 163133670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).