(6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile

C28H21FN4O — CID 92508772

IUPAC(6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
SMILESCc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3F)C(C#N)(C#N)[C@@H]3C=Cc4ncccc4N23)c(C)c1
InChIInChI=1S/C28H21FN4O/c1-17-9-10-19(18(2)14-17)27(34)26-25(20-6-3-4-7-21(20)29)28(15-30,16-31)24-12-11-22-23(33(24)26)8-5-13-32-22/h3-14,24-26H,1-2H3/t24-,25-,26-/m0/s1
InChIKeyHJULPICYDRMERV-GSDHBNRESA-N
MW448.50 g/mol
LogP5.12
Rot. Bonds3

About (6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile

(6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile (PubChem CID 92508772) has the molecular formula C28H21FN4O and a molecular weight of 448.50 g/mol. Its IUPAC name is (6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile.

Molecular Properties

Compound Name(6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
PubChem CID92508772
Molecular FormulaC28H21FN4O
Molecular Weight448.50 g/mol
Exact Mass448.17
IUPAC Name(6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
SMILESCc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3F)C(C#N)(C#N)[C@@H]3C=Cc4ncccc4N23)c(C)c1
InChIInChI=1S/C28H21FN4O/c1-17-9-10-19(18(2)14-17)27(34)26-25(20-6-3-4-7-21(20)29)28(15-30,16-31)24-12-11-22-23(33(24)26)8-5-13-32-22/h3-14,24-26H,1-2H3/t24-,25-,26-/m0/s1
InChIKeyHJULPICYDRMERV-GSDHBNRESA-N
XLogP5.12
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile?
The IUPAC name of (6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile (CID 92508772) is (6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile.
What is the SMILES notation for (6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile?
The canonical SMILES for (6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile is Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3F)C(C#N)(C#N)[C@@H]3C=Cc4ncccc4N23)c(C)c1.
What is the InChIKey of (6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile?
The InChIKey is HJULPICYDRMERV-GSDHBNRESA-N. The full InChI is InChI=1S/C28H21FN4O/c1-17-9-10-19(18(2)14-17)27(34)26-25(20-6-3-4-7-21(20)29)28(15-30,16-31)24-12-11-22-23(33(24)26)8-5-13-32-22/h3-14,24-26H,1-2H3/t24-,25-,26-/m0/s1.
What are the key properties of (6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile?
(6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile has a molecular weight of 448.50 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile is sourced from PubChem (CID 92508772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).