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

C22H21ClN2O4 — CID 11941608

IUPAC(6aS,7R)-2-(5-chloro-2-methoxyphenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESC=CCO[C@@H]1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@H]12
InChIInChI=1S/C22H21ClN2O4/c1-3-10-29-19-8-9-25-20(19)21(26)24-17-6-4-13(11-16(17)22(25)27)15-12-14(23)5-7-18(15)28-2/h3-7,11-12,19-20H,1,8-10H2,2H3,(H,24,26)/t19-,20+/m1/s1
InChIKeyLYSJHARWYJQWLK-UXHICEINSA-N
MW412.87 g/mol
LogP3.75
Rot. Bonds5

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

(6aS,7R)-2-(5-chloro-2-methoxyphenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 11941608) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is (6aS,7R)-2-(5-chloro-2-methoxyphenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS,7R)-2-(5-chloro-2-methoxyphenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID11941608
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name(6aS,7R)-2-(5-chloro-2-methoxyphenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESC=CCO[C@@H]1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@H]12
InChIInChI=1S/C22H21ClN2O4/c1-3-10-29-19-8-9-25-20(19)21(26)24-17-6-4-13(11-16(17)22(25)27)15-12-14(23)5-7-18(15)28-2/h3-7,11-12,19-20H,1,8-10H2,2H3,(H,24,26)/t19-,20+/m1/s1
InChIKeyLYSJHARWYJQWLK-UXHICEINSA-N
XLogP3.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,7R)-2-(5-chloro-2-methoxyphenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS,7R)-2-(5-chloro-2-methoxyphenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 11941608) is (6aS,7R)-2-(5-chloro-2-methoxyphenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS,7R)-2-(5-chloro-2-methoxyphenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS,7R)-2-(5-chloro-2-methoxyphenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is C=CCO[C@@H]1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@H]12.
What is the InChIKey of (6aS,7R)-2-(5-chloro-2-methoxyphenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is LYSJHARWYJQWLK-UXHICEINSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-3-10-29-19-8-9-25-20(19)21(26)24-17-6-4-13(11-16(17)22(25)27)15-12-14(23)5-7-18(15)28-2/h3-7,11-12,19-20H,1,8-10H2,2H3,(H,24,26)/t19-,20+/m1/s1.
What are the key properties of (6aS,7R)-2-(5-chloro-2-methoxyphenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS,7R)-2-(5-chloro-2-methoxyphenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 412.87 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7R)-2-(5-chloro-2-methoxyphenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 11941608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).