6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one

C13H15ClN2O — CID 104839676

IUPAC6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one
SMILESCC12CCCC1Nc1cccc(Cl)c1NC2=O
InChIInChI=1S/C13H15ClN2O/c1-13-7-3-6-10(13)15-9-5-2-4-8(14)11(9)16-12(13)17/h2,4-5,10,15H,3,6-7H2,1H3,(H,16,17)
InChIKeyPYOWBDIOKUSSRX-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.26
Rot. Bonds

About 6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one

6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one (PubChem CID 104839676) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one
PubChem CID104839676
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one
SMILESCC12CCCC1Nc1cccc(Cl)c1NC2=O
InChIInChI=1S/C13H15ClN2O/c1-13-7-3-6-10(13)15-9-5-2-4-8(14)11(9)16-12(13)17/h2,4-5,10,15H,3,6-7H2,1H3,(H,16,17)
InChIKeyPYOWBDIOKUSSRX-UHFFFAOYSA-N
XLogP3.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one with MolForge

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Related Compounds

6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
CID 104839587
6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one
CID 113459411
8-chlorospiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-one
CID 104839626
13-methoxy-7-methyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one
CID 82763731
7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one
CID 82765563
6-chloro-2-propyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 104839673
6-chloro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one
CID 79291566
4-chloro-3,3-dimethyl-1H-indol-2-one
CID 53402598
7-chloro-3-(1-methylcyclohexyl)-1,3-dihydroindol-2-one
CID 106986742
5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one
CID 115097319
8-chloro-3-ethyl-3-methyl-2,4-dihydro-1H-quinoxaline
CID 104839702
7-chloro-3-methyl-3-propan-2-yl-1H-indol-2-one
CID 106702198

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one?
The IUPAC name of 6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one (CID 104839676) is 6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one?
The canonical SMILES for 6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one is CC12CCCC1Nc1cccc(Cl)c1NC2=O.
What is the InChIKey of 6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one?
The InChIKey is PYOWBDIOKUSSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-13-7-3-6-10(13)15-9-5-2-4-8(14)11(9)16-12(13)17/h2,4-5,10,15H,3,6-7H2,1H3,(H,16,17).
What are the key properties of 6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one?
6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one has a molecular weight of 250.73 g/mol, XLogP of 3.26, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 104839676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).