6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one

C12H13ClN2O2 — CID 104839587

IUPAC6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
SMILESCC12COCC1Nc1cccc(Cl)c1NC2=O
InChIInChI=1S/C12H13ClN2O2/c1-12-6-17-5-9(12)14-8-4-2-3-7(13)10(8)15-11(12)16/h2-4,9,14H,5-6H2,1H3,(H,15,16)
InChIKeyCFZQAYFIFVXPGF-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.11
Rot. Bonds

About 6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one

6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one (PubChem CID 104839587) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
PubChem CID104839587
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
SMILESCC12COCC1Nc1cccc(Cl)c1NC2=O
InChIInChI=1S/C12H13ClN2O2/c1-12-6-17-5-9(12)14-8-4-2-3-7(13)10(8)15-11(12)16/h2-4,9,14H,5-6H2,1H3,(H,15,16)
InChIKeyCFZQAYFIFVXPGF-UHFFFAOYSA-N
XLogP2.11
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
The IUPAC name of 6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one (CID 104839587) is 6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
The canonical SMILES for 6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one is CC12COCC1Nc1cccc(Cl)c1NC2=O.
What is the InChIKey of 6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
The InChIKey is CFZQAYFIFVXPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-12-6-17-5-9(12)14-8-4-2-3-7(13)10(8)15-11(12)16/h2-4,9,14H,5-6H2,1H3,(H,15,16).
What are the key properties of 6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one has a molecular weight of 252.70 g/mol, XLogP of 2.11, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 104839587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).