4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one

C12H12N2O2 — CID 75084297

IUPAC4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one
SMILESO=C1c2ccccc2NC2C=CCC2N1O
InChIInChI=1S/C12H12N2O2/c15-12-8-4-1-2-5-9(8)13-10-6-3-7-11(10)14(12)16/h1-6,10-11,13,16H,7H2
InChIKeyDTXDPQNYUXTNFS-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.64
Rot. Bonds

About 4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one

4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one (PubChem CID 75084297) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one.

Molecular Properties

Compound Name4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one
PubChem CID75084297
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one
SMILESO=C1c2ccccc2NC2C=CCC2N1O
InChIInChI=1S/C12H12N2O2/c15-12-8-4-1-2-5-9(8)13-10-6-3-7-11(10)14(12)16/h1-6,10-11,13,16H,7H2
InChIKeyDTXDPQNYUXTNFS-UHFFFAOYSA-N
XLogP1.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one?
The IUPAC name of 4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one (CID 75084297) is 4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one.
What is the SMILES notation for 4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one?
The canonical SMILES for 4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one is O=C1c2ccccc2NC2C=CCC2N1O.
What is the InChIKey of 4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one?
The InChIKey is DTXDPQNYUXTNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-12-8-4-1-2-5-9(8)13-10-6-3-7-11(10)14(12)16/h1-6,10-11,13,16H,7H2.
What are the key properties of 4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one?
4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one has a molecular weight of 216.24 g/mol, XLogP of 1.64, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,3a,10,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one is sourced from PubChem (CID 75084297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).