(3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine

C15H16BrN3 — CID 59332853

IUPAC(3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine
SMILESBrc1cnc2c(c1)CN[C@@H](Cc1ccccc1)CN2
InChIInChI=1S/C15H16BrN3/c16-13-7-12-8-17-14(10-19-15(12)18-9-13)6-11-4-2-1-3-5-11/h1-5,7,9,14,17H,6,8,10H2,(H,18,19)/t14-/m0/s1
InChIKeyKFZZGSWQKSRXTA-AWEZNQCLSA-N
MW318.22 g/mol
LogP2.97
Rot. Bonds2

About (3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine

(3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine (PubChem CID 59332853) has the molecular formula C15H16BrN3 and a molecular weight of 318.22 g/mol. Its IUPAC name is (3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name(3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine
PubChem CID59332853
Molecular FormulaC15H16BrN3
Molecular Weight318.22 g/mol
Exact Mass317.05
IUPAC Name(3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine
SMILESBrc1cnc2c(c1)CN[C@@H](Cc1ccccc1)CN2
InChIInChI=1S/C15H16BrN3/c16-13-7-12-8-17-14(10-19-15(12)18-9-13)6-11-4-2-1-3-5-11/h1-5,7,9,14,17H,6,8,10H2,(H,18,19)/t14-/m0/s1
InChIKeyKFZZGSWQKSRXTA-AWEZNQCLSA-N
XLogP2.97
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of (3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine (CID 59332853) is (3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for (3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for (3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine is Brc1cnc2c(c1)CN[C@@H](Cc1ccccc1)CN2.
What is the InChIKey of (3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is KFZZGSWQKSRXTA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16BrN3/c16-13-7-12-8-17-14(10-19-15(12)18-9-13)6-11-4-2-1-3-5-11/h1-5,7,9,14,17H,6,8,10H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine?
(3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 318.22 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 59332853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).