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

C12H13ClN2O2 — CID 104839648

IUPAC6-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
SMILESCN1c2cccc(Cl)c2NC(=O)C2COCC21
InChIInChI=1S/C12H13ClN2O2/c1-15-9-4-2-3-8(13)11(9)14-12(16)7-5-17-6-10(7)15/h2-4,7,10H,5-6H2,1H3,(H,14,16)
InChIKeyJJAFRPNERFJIOJ-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.74
Rot. Bonds

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

6-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one (PubChem CID 104839648) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 6-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name6-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
PubChem CID104839648
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name6-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
SMILESCN1c2cccc(Cl)c2NC(=O)C2COCC21
InChIInChI=1S/C12H13ClN2O2/c1-15-9-4-2-3-8(13)11(9)14-12(16)7-5-17-6-10(7)15/h2-4,7,10H,5-6H2,1H3,(H,14,16)
InChIKeyJJAFRPNERFJIOJ-UHFFFAOYSA-N
XLogP1.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
CID 82008083
7,10-dimethyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
CID 79295420
9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
CID 79296226
4-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 114426902
6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 104839614
3-(2-chlorophenyl)-4a,5,7,7a-tetrahydro-1H-furo[3,4-d]pyrimidine-2,4-dione
CID 66239525
10-ethyl-6,8-difluoro-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
CID 115510106
8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
CID 53240726
2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one
CID 168513850
6-methyl-1,8-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-trien-9-one
CID 114240010
8-chloro-4-(4-chlorophenyl)-1,3-dihydroquinoxalin-2-one
CID 104839596
3,4-dimethyl-8-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 115095537

Frequently Asked Questions

What is the IUPAC name of 6-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
The IUPAC name of 6-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one (CID 104839648) is 6-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 6-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
The canonical SMILES for 6-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one is CN1c2cccc(Cl)c2NC(=O)C2COCC21.
What is the InChIKey of 6-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
The InChIKey is JJAFRPNERFJIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-15-9-4-2-3-8(13)11(9)14-12(16)7-5-17-6-10(7)15/h2-4,7,10H,5-6H2,1H3,(H,14,16).
What are the key properties of 6-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
6-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one has a molecular weight of 252.70 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 104839648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).