(4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

C17H21N3O — CID 25107376

IUPAC(4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1[C@@H](c1ccccc1)N[C@@H]1CCCC[C@H]1N2
InChIInChI=1S/C17H21N3O/c21-17-15-14(10-18-17)19-12-8-4-5-9-13(12)20-16(15)11-6-2-1-3-7-11/h1-3,6-7,12-13,16,19-20H,4-5,8-10H2,(H,18,21)/t12-,13-,16-/m1/s1
InChIKeyXPIRSWVWSYBQSP-XJKCOSOUSA-N
MW283.37 g/mol
LogP1.62
Rot. Bonds1

About (4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

(4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 25107376) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is (4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

Compound Name(4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
PubChem CID25107376
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name(4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1[C@@H](c1ccccc1)N[C@@H]1CCCC[C@H]1N2
InChIInChI=1S/C17H21N3O/c21-17-15-14(10-18-17)19-12-8-4-5-9-13(12)20-16(15)11-6-2-1-3-7-11/h1-3,6-7,12-13,16,19-20H,4-5,8-10H2,(H,18,21)/t12-,13-,16-/m1/s1
InChIKeyXPIRSWVWSYBQSP-XJKCOSOUSA-N
XLogP1.62
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one 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 (4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The IUPAC name of (4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 25107376) is (4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.
What is the SMILES notation for (4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The canonical SMILES for (4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is O=C1NCC2=C1[C@@H](c1ccccc1)N[C@@H]1CCCC[C@H]1N2.
What is the InChIKey of (4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The InChIKey is XPIRSWVWSYBQSP-XJKCOSOUSA-N. The full InChI is InChI=1S/C17H21N3O/c21-17-15-14(10-18-17)19-12-8-4-5-9-13(12)20-16(15)11-6-2-1-3-7-11/h1-3,6-7,12-13,16,19-20H,4-5,8-10H2,(H,18,21)/t12-,13-,16-/m1/s1.
What are the key properties of (4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
(4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 283.37 g/mol, XLogP of 1.62, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5aR,9aR)-4-phenyl-2,4,5,5a,6,7,8,9,9a,10-decahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 25107376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).