(3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one

C15H15N3O2 — CID 129229395

IUPAC(3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one
SMILESO=C1N[C@@H](Cc2ccccc2)C(O)Nc2ncccc21
InChIInChI=1S/C15H15N3O2/c19-14-11-7-4-8-16-13(11)18-15(20)12(17-14)9-10-5-2-1-3-6-10/h1-8,12,15,20H,9H2,(H,16,18)(H,17,19)/t12-,15?/m0/s1
InChIKeyPNTWQWWHGLEDTM-SFVWDYPZSA-N
MW269.30 g/mol
LogP1.17
Rot. Bonds2

About (3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one

(3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 129229395) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one
PubChem CID129229395
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name(3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one
SMILESO=C1N[C@@H](Cc2ccccc2)C(O)Nc2ncccc21
InChIInChI=1S/C15H15N3O2/c19-14-11-7-4-8-16-13(11)18-15(20)12(17-14)9-10-5-2-1-3-6-10/h1-8,12,15,20H,9H2,(H,16,18)(H,17,19)/t12-,15?/m0/s1
InChIKeyPNTWQWWHGLEDTM-SFVWDYPZSA-N
XLogP1.17
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of (3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one (CID 129229395) is (3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for (3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for (3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one is O=C1N[C@@H](Cc2ccccc2)C(O)Nc2ncccc21.
What is the InChIKey of (3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is PNTWQWWHGLEDTM-SFVWDYPZSA-N. The full InChI is InChI=1S/C15H15N3O2/c19-14-11-7-4-8-16-13(11)18-15(20)12(17-14)9-10-5-2-1-3-6-10/h1-8,12,15,20H,9H2,(H,16,18)(H,17,19)/t12-,15?/m0/s1.
What are the key properties of (3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one?
(3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 269.30 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-2-hydroxy-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 129229395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).