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

C19H18ClN3O3 — CID 11941469

IUPAC(6aS,7S)-7-amino-2-(5-chloro-2-methoxyphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](N)[C@H]1C(=O)N2
InChIInChI=1S/C19H18ClN3O3/c1-26-16-5-3-11(20)9-12(16)10-2-4-15-13(8-10)19(25)23-7-6-14(21)17(23)18(24)22-15/h2-5,8-9,14,17H,6-7,21H2,1H3,(H,22,24)/t14-,17-/m0/s1
InChIKeyMJMYZFVJDBUOEX-YOEHRIQHSA-N
MW371.82 g/mol
LogP2.51
Rot. Bonds2

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

(6aS,7S)-7-amino-2-(5-chloro-2-methoxyphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 11941469) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is (6aS,7S)-7-amino-2-(5-chloro-2-methoxyphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS,7S)-7-amino-2-(5-chloro-2-methoxyphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID11941469
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name(6aS,7S)-7-amino-2-(5-chloro-2-methoxyphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](N)[C@H]1C(=O)N2
InChIInChI=1S/C19H18ClN3O3/c1-26-16-5-3-11(20)9-12(16)10-2-4-15-13(8-10)19(25)23-7-6-14(21)17(23)18(24)22-15/h2-5,8-9,14,17H,6-7,21H2,1H3,(H,22,24)/t14-,17-/m0/s1
InChIKeyMJMYZFVJDBUOEX-YOEHRIQHSA-N
XLogP2.51
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S)-7-amino-2-(5-chloro-2-methoxyphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS,7S)-7-amino-2-(5-chloro-2-methoxyphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 11941469) is (6aS,7S)-7-amino-2-(5-chloro-2-methoxyphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS,7S)-7-amino-2-(5-chloro-2-methoxyphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS,7S)-7-amino-2-(5-chloro-2-methoxyphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](N)[C@H]1C(=O)N2.
What is the InChIKey of (6aS,7S)-7-amino-2-(5-chloro-2-methoxyphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is MJMYZFVJDBUOEX-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-26-16-5-3-11(20)9-12(16)10-2-4-15-13(8-10)19(25)23-7-6-14(21)17(23)18(24)22-15/h2-5,8-9,14,17H,6-7,21H2,1H3,(H,22,24)/t14-,17-/m0/s1.
What are the key properties of (6aS,7S)-7-amino-2-(5-chloro-2-methoxyphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS,7S)-7-amino-2-(5-chloro-2-methoxyphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 371.82 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S)-7-amino-2-(5-chloro-2-methoxyphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 11941469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).