(10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile

C27H23N3O — CID 102491459

IUPAC(10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile
SMILESCc1c2n(c3ccccc13)C[C@]1(C#N)[C@@H](c3ccccc3)ON(Cc3ccccc3)[C@H]21
InChIInChI=1S/C27H23N3O/c1-19-22-14-8-9-15-23(22)29-18-27(17-28)25(24(19)29)30(16-20-10-4-2-5-11-20)31-26(27)21-12-6-3-7-13-21/h2-15,25-26H,16,18H2,1H3/t25-,26-,27+/m1/s1
InChIKeyYHAQFRUYPYCZFZ-PFBJBMPXSA-N
MW405.50 g/mol
LogP5.70
Rot. Bonds3

About (10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile

(10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile (PubChem CID 102491459) has the molecular formula C27H23N3O and a molecular weight of 405.50 g/mol. Its IUPAC name is (10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile.

Molecular Properties

Compound Name(10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile
PubChem CID102491459
Molecular FormulaC27H23N3O
Molecular Weight405.50 g/mol
Exact Mass405.18
IUPAC Name(10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile
SMILESCc1c2n(c3ccccc13)C[C@]1(C#N)[C@@H](c3ccccc3)ON(Cc3ccccc3)[C@H]21
InChIInChI=1S/C27H23N3O/c1-19-22-14-8-9-15-23(22)29-18-27(17-28)25(24(19)29)30(16-20-10-4-2-5-11-20)31-26(27)21-12-6-3-7-13-21/h2-15,25-26H,16,18H2,1H3/t25-,26-,27+/m1/s1
InChIKeyYHAQFRUYPYCZFZ-PFBJBMPXSA-N
XLogP5.70
TPSA41.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile?
The IUPAC name of (10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile (CID 102491459) is (10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile.
What is the SMILES notation for (10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile?
The canonical SMILES for (10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile is Cc1c2n(c3ccccc13)C[C@]1(C#N)[C@@H](c3ccccc3)ON(Cc3ccccc3)[C@H]21.
What is the InChIKey of (10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile?
The InChIKey is YHAQFRUYPYCZFZ-PFBJBMPXSA-N. The full InChI is InChI=1S/C27H23N3O/c1-19-22-14-8-9-15-23(22)29-18-27(17-28)25(24(19)29)30(16-20-10-4-2-5-11-20)31-26(27)21-12-6-3-7-13-21/h2-15,25-26H,16,18H2,1H3/t25-,26-,27+/m1/s1.
What are the key properties of (10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile?
(10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile has a molecular weight of 405.50 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile is sourced from PubChem (CID 102491459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).