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

C21H19FN2O3 — CID 11941607

IUPAC(6aS,7R)-2-(2-fluorophenyl)-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(-c4ccccc4F)ccc3NC(=O)[C@H]12
InChIInChI=1S/C21H19FN2O3/c1-2-11-27-18-9-10-24-19(18)20(25)23-17-8-7-13(12-15(17)21(24)26)14-5-3-4-6-16(14)22/h2-8,12,18-19H,1,9-11H2,(H,23,25)/t18-,19+/m1/s1
InChIKeyYNWXTOGXASCIMN-MOPGFXCFSA-N
MW366.39 g/mol
LogP3.23
Rot. Bonds4

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

(6aS,7R)-2-(2-fluorophenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 11941607) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is (6aS,7R)-2-(2-fluorophenyl)-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-(2-fluorophenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID11941607
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name(6aS,7R)-2-(2-fluorophenyl)-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(-c4ccccc4F)ccc3NC(=O)[C@H]12
InChIInChI=1S/C21H19FN2O3/c1-2-11-27-18-9-10-24-19(18)20(25)23-17-8-7-13(12-15(17)21(24)26)14-5-3-4-6-16(14)22/h2-8,12,18-19H,1,9-11H2,(H,23,25)/t18-,19+/m1/s1
InChIKeyYNWXTOGXASCIMN-MOPGFXCFSA-N
XLogP3.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-fluorophenyl)-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-(2-fluorophenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 11941607) is (6aS,7R)-2-(2-fluorophenyl)-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-(2-fluorophenyl)-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-(2-fluorophenyl)-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(-c4ccccc4F)ccc3NC(=O)[C@H]12.
What is the InChIKey of (6aS,7R)-2-(2-fluorophenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is YNWXTOGXASCIMN-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-2-11-27-18-9-10-24-19(18)20(25)23-17-8-7-13(12-15(17)21(24)26)14-5-3-4-6-16(14)22/h2-8,12,18-19H,1,9-11H2,(H,23,25)/t18-,19+/m1/s1.
What are the key properties of (6aS,7R)-2-(2-fluorophenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS,7R)-2-(2-fluorophenyl)-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 366.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7R)-2-(2-fluorophenyl)-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 11941607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).