(6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C22H19FN2O3 — CID 46196693

IUPAC(6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(/C=C/c3ccc(F)cc3)C[C@H]1C=N2
InChIInChI=1S/C22H19FN2O3/c1-27-20-10-18-19(11-21(20)28-2)24-12-17-9-15(13-25(17)22(18)26)4-3-14-5-7-16(23)8-6-14/h3-8,10-13,17H,9H2,1-2H3/b4-3+/t17-/m0/s1
InChIKeyWHPKRASYBWVLPQ-IDOMTICXSA-N
MW378.40 g/mol
LogP4.37
Rot. Bonds4

About (6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46196693) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is (6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID46196693
Molecular FormulaC22H19FN2O3
Molecular Weight378.40 g/mol
Exact Mass378.14
IUPAC Name(6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(/C=C/c3ccc(F)cc3)C[C@H]1C=N2
InChIInChI=1S/C22H19FN2O3/c1-27-20-10-18-19(11-21(20)28-2)24-12-17-9-15(13-25(17)22(18)26)4-3-14-5-7-16(23)8-6-14/h3-8,10-13,17H,9H2,1-2H3/b4-3+/t17-/m0/s1
InChIKeyWHPKRASYBWVLPQ-IDOMTICXSA-N
XLogP4.37
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46196693) is (6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OC)C(=O)N1C=C(/C=C/c3ccc(F)cc3)C[C@H]1C=N2.
What is the InChIKey of (6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is WHPKRASYBWVLPQ-IDOMTICXSA-N. The full InChI is InChI=1S/C22H19FN2O3/c1-27-20-10-18-19(11-21(20)28-2)24-12-17-9-15(13-25(17)22(18)26)4-3-14-5-7-16(23)8-6-14/h3-8,10-13,17H,9H2,1-2H3/b4-3+/t17-/m0/s1.
What are the key properties of (6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 378.40 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-8-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46196693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).