(3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine

C20H21N5 — CID 162367594

IUPAC(3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine
SMILES[N-]=[N+]=NC[C@]12CCNc3ccccc3[C@@H]1C=C[C@H](c1ccccc1)N2
InChIInChI=1S/C20H21N5/c21-25-23-14-20-12-13-22-19-9-5-4-8-16(19)17(20)10-11-18(24-20)15-6-2-1-3-7-15/h1-11,17-18,22,24H,12-14H2/t17-,18+,20+/m0/s1
InChIKeyZFMYRGUYOURZBR-NLWGTHIKSA-N
MW331.42 g/mol
LogP4.54
Rot. Bonds3

About (3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine

(3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine (PubChem CID 162367594) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine.

Molecular Properties

Compound Name(3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine
PubChem CID162367594
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name(3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine
SMILES[N-]=[N+]=NC[C@]12CCNc3ccccc3[C@@H]1C=C[C@H](c1ccccc1)N2
InChIInChI=1S/C20H21N5/c21-25-23-14-20-12-13-22-19-9-5-4-8-16(19)17(20)10-11-18(24-20)15-6-2-1-3-7-15/h1-11,17-18,22,24H,12-14H2/t17-,18+,20+/m0/s1
InChIKeyZFMYRGUYOURZBR-NLWGTHIKSA-N
XLogP4.54
TPSA72.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine?
The IUPAC name of (3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine (CID 162367594) is (3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine.
What is the SMILES notation for (3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine?
The canonical SMILES for (3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine is [N-]=[N+]=NC[C@]12CCNc3ccccc3[C@@H]1C=C[C@H](c1ccccc1)N2.
What is the InChIKey of (3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine?
The InChIKey is ZFMYRGUYOURZBR-NLWGTHIKSA-N. The full InChI is InChI=1S/C20H21N5/c21-25-23-14-20-12-13-22-19-9-5-4-8-16(19)17(20)10-11-18(24-20)15-6-2-1-3-7-15/h1-11,17-18,22,24H,12-14H2/t17-,18+,20+/m0/s1.
What are the key properties of (3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine?
(3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine has a molecular weight of 331.42 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,11bS)-4a-(azidomethyl)-3-phenyl-3,4,5,6,7,11b-hexahydropyrido[2,3-d][1]benzazepine is sourced from PubChem (CID 162367594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).