(12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione

C20H17ClN2O3 — CID 57021622

IUPAC(12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione
SMILESCC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3[C@]2(c2ccccc2)O1
InChIInChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/t20-/m0/s1
InChIKeyPWAJCNITSBZRBL-FQEVSTJZSA-N
MW368.82 g/mol
LogP3.28
Rot. Bonds1

About (12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione

(12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione (PubChem CID 57021622) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is (12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione.

Molecular Properties

Compound Name(12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione
PubChem CID57021622
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name(12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione
SMILESCC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3[C@]2(c2ccccc2)O1
InChIInChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/t20-/m0/s1
InChIKeyPWAJCNITSBZRBL-FQEVSTJZSA-N
XLogP3.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione?
The IUPAC name of (12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione (CID 57021622) is (12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione.
What is the SMILES notation for (12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione?
The canonical SMILES for (12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione is CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3[C@]2(c2ccccc2)O1.
What is the InChIKey of (12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione?
The InChIKey is PWAJCNITSBZRBL-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/t20-/m0/s1.
What are the key properties of (12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione?
(12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione has a molecular weight of 368.82 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12bS)-11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione is sourced from PubChem (CID 57021622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).