(11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one

C17H14Cl2N2O2 — CID 25271643

IUPAC(11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one
SMILESO=C1CN2CCO[C@]2(c2ccccc2Cl)c2cc(Cl)ccc2N1
InChIInChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/t17-/m1/s1
InChIKeyZIXNZOBDFKSQTC-QGZVFWFLSA-N
MW349.22 g/mol
LogP3.48
Rot. Bonds1

About (11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one

(11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one (PubChem CID 25271643) has the molecular formula C17H14Cl2N2O2 and a molecular weight of 349.22 g/mol. Its IUPAC name is (11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one
PubChem CID25271643
Molecular FormulaC17H14Cl2N2O2
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name(11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one
SMILESO=C1CN2CCO[C@]2(c2ccccc2Cl)c2cc(Cl)ccc2N1
InChIInChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/t17-/m1/s1
InChIKeyZIXNZOBDFKSQTC-QGZVFWFLSA-N
XLogP3.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cloxazolam
CID 2816
Mexazolam
CID 4177
Flutazolam
CID 3398
Oxazolam
CID 4617
(2R-trans)-Oxazolam
CID 62779
Oxazolo(3,2-d)(1,4)benzodiazepin-6(5H)-one, 2,3,7,11b-tetrahydro-10-chloro-11b-phenyl-
CID 212322
2H-1,4-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-7-chloro-5-methoxy-4-nitro-5-phenyl-
CID 3046490
Oxazolo(3,2-d)(1,4)benzodiazepin-6(5H)-one, 2,3,7,11b-tetrahydro-10-bromo-11b-(o-chlorophenyl)-2-methyl-
CID 212326
2-(6-Chloro-2-oxo-4-phenyl-2H-3,1-benzoxazin-1(4H)-yl)ethanimidic acid
CID 215290
(3R,11bR)-10-chloro-11b-(2-chlorophenyl)-3-methyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one
CID 76961231
10-chloro-11b-(2-chlorophenyl)-3-hydroxy-3-methyl-5,7-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one
CID 154699623
Cloxazolam, (R)-
CID 37888359

Frequently Asked Questions

What is the IUPAC name of (11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one?
The IUPAC name of (11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one (CID 25271643) is (11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one.
What is the SMILES notation for (11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one?
The canonical SMILES for (11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one is O=C1CN2CCO[C@]2(c2ccccc2Cl)c2cc(Cl)ccc2N1.
What is the InChIKey of (11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one?
The InChIKey is ZIXNZOBDFKSQTC-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/t17-/m1/s1.
What are the key properties of (11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one?
(11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one has a molecular weight of 349.22 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11bS)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one is sourced from PubChem (CID 25271643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).