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

C19H17ClN2O4 — CID 11865998

IUPAC(6aS,8R)-2-(5-chloro-2-methoxyphenyl)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N2
InChIInChI=1S/C19H17ClN2O4/c1-26-17-5-3-11(20)7-13(17)10-2-4-15-14(6-10)19(25)22-9-12(23)8-16(22)18(24)21-15/h2-7,12,16,23H,8-9H2,1H3,(H,21,24)/t12-,16+/m1/s1
InChIKeyCFXMFUMZEXSRBU-WBMJQRKESA-N
MW372.81 g/mol
LogP2.54
Rot. Bonds2

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

(6aS,8R)-2-(5-chloro-2-methoxyphenyl)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 11865998) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is (6aS,8R)-2-(5-chloro-2-methoxyphenyl)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS,8R)-2-(5-chloro-2-methoxyphenyl)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID11865998
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name(6aS,8R)-2-(5-chloro-2-methoxyphenyl)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N2
InChIInChI=1S/C19H17ClN2O4/c1-26-17-5-3-11(20)7-13(17)10-2-4-15-14(6-10)19(25)22-9-12(23)8-16(22)18(24)21-15/h2-7,12,16,23H,8-9H2,1H3,(H,21,24)/t12-,16+/m1/s1
InChIKeyCFXMFUMZEXSRBU-WBMJQRKESA-N
XLogP2.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aS,8R)-2-(5-chloro-2-methoxyphenyl)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS,8R)-2-(5-chloro-2-methoxyphenyl)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 11865998) is (6aS,8R)-2-(5-chloro-2-methoxyphenyl)-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,8R)-2-(5-chloro-2-methoxyphenyl)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS,8R)-2-(5-chloro-2-methoxyphenyl)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N2.
What is the InChIKey of (6aS,8R)-2-(5-chloro-2-methoxyphenyl)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is CFXMFUMZEXSRBU-WBMJQRKESA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-26-17-5-3-11(20)7-13(17)10-2-4-15-14(6-10)19(25)22-9-12(23)8-16(22)18(24)21-15/h2-7,12,16,23H,8-9H2,1H3,(H,21,24)/t12-,16+/m1/s1.
What are the key properties of (6aS,8R)-2-(5-chloro-2-methoxyphenyl)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS,8R)-2-(5-chloro-2-methoxyphenyl)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 372.81 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8R)-2-(5-chloro-2-methoxyphenyl)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 11865998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).