(3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one

C18H17N3O2 — CID 42604831

IUPAC(3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one
SMILESO=C1c2ccccc2N(Cc2ccncc2)[C@@H]2C=CC[C@@H]2N1O
InChIInChI=1S/C18H17N3O2/c22-18-14-4-1-2-5-15(14)20(12-13-8-10-19-11-9-13)16-6-3-7-17(16)21(18)23/h1-6,8-11,16-17,23H,7,12H2/t16-,17+/m1/s1
InChIKeyMPAXGYKMOSGAME-SJORKVTESA-N
MW307.35 g/mol
LogP2.63
Rot. Bonds2

About (3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one

(3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one (PubChem CID 42604831) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one.

Molecular Properties

Compound Name(3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one
PubChem CID42604831
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one
SMILESO=C1c2ccccc2N(Cc2ccncc2)[C@@H]2C=CC[C@@H]2N1O
InChIInChI=1S/C18H17N3O2/c22-18-14-4-1-2-5-15(14)20(12-13-8-10-19-11-9-13)16-6-3-7-17(16)21(18)23/h1-6,8-11,16-17,23H,7,12H2/t16-,17+/m1/s1
InChIKeyMPAXGYKMOSGAME-SJORKVTESA-N
XLogP2.63
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-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 (3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one?
The IUPAC name of (3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one (CID 42604831) is (3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one.
What is the SMILES notation for (3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one?
The canonical SMILES for (3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one is O=C1c2ccccc2N(Cc2ccncc2)[C@@H]2C=CC[C@@H]2N1O.
What is the InChIKey of (3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one?
The InChIKey is MPAXGYKMOSGAME-SJORKVTESA-N. The full InChI is InChI=1S/C18H17N3O2/c22-18-14-4-1-2-5-15(14)20(12-13-8-10-19-11-9-13)16-6-3-7-17(16)21(18)23/h1-6,8-11,16-17,23H,7,12H2/t16-,17+/m1/s1.
What are the key properties of (3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one?
(3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one has a molecular weight of 307.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aR)-4-hydroxy-10-(pyridin-4-ylmethyl)-3a,10a-dihydro-3H-cyclopenta[b][1,4]benzodiazepin-5-one is sourced from PubChem (CID 42604831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).