(6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C12H11ClN2O3 — CID 15939165

IUPAC(6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C1Nc2ccc(Cl)cc2C(=O)N2C[C@@H](O)C[C@@H]12
InChIInChI=1S/C12H11ClN2O3/c13-6-1-2-9-8(3-6)12(18)15-5-7(16)4-10(15)11(17)14-9/h1-3,7,10,16H,4-5H2,(H,14,17)/t7-,10-/m0/s1
InChIKeyYSORAONKVRRCEC-XVKPBYJWSA-N
MW266.68 g/mol
LogP0.87
Rot. Bonds

About (6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 15939165) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is (6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID15939165
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name(6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C1Nc2ccc(Cl)cc2C(=O)N2C[C@@H](O)C[C@@H]12
InChIInChI=1S/C12H11ClN2O3/c13-6-1-2-9-8(3-6)12(18)15-5-7(16)4-10(15)11(17)14-9/h1-3,7,10,16H,4-5H2,(H,14,17)/t7-,10-/m0/s1
InChIKeyYSORAONKVRRCEC-XVKPBYJWSA-N
XLogP0.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-hydroxy-2-phenyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 73148288
8-hydroxy-2-[2-(4-hydroxyphenyl)ethenyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 73148285
(6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122560587
(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251
(6aS,8S)-8-amino-2-(4-chlorophenyl)-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 25390921
2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 19917714
(6aS,8R)-2-butoxy-8-hydroxy-3-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 90433222
[2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
CID 9421159
(6aR,8S)-8-amino-3-chloro-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 163154833
(6aS,8S)-8-amino-3-chloro-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 38345850
N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 11866401
1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea
CID 9424312

Frequently Asked Questions

What is the IUPAC name of (6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 15939165) is (6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is O=C1Nc2ccc(Cl)cc2C(=O)N2C[C@@H](O)C[C@@H]12.
What is the InChIKey of (6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is YSORAONKVRRCEC-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c13-6-1-2-9-8(3-6)12(18)15-5-7(16)4-10(15)11(17)14-9/h1-3,7,10,16H,4-5H2,(H,14,17)/t7-,10-/m0/s1.
What are the key properties of (6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 266.68 g/mol, XLogP of 0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 15939165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).