(3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile

C24H16FN3O3 — CID 6357093

IUPAC(3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
SMILESN#CC1=C[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccccc3)N2C=C1
InChIInChI=1S/C24H16FN3O3/c25-16-6-8-17(9-7-16)28-23(30)19-18-12-14(13-26)10-11-27(18)21(20(19)24(28)31)22(29)15-4-2-1-3-5-15/h1-12,18-21H/t18-,19-,20-,21+/m1/s1
InChIKeyHOKCAQFOVBFWAX-NCYKPQTJSA-N
MW413.41 g/mol
LogP2.84
Rot. Bonds3

About (3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile

(3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile (PubChem CID 6357093) has the molecular formula C24H16FN3O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is (3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile.

Molecular Properties

Compound Name(3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
PubChem CID6357093
Molecular FormulaC24H16FN3O3
Molecular Weight413.41 g/mol
Exact Mass413.12
IUPAC Name(3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
SMILESN#CC1=C[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccccc3)N2C=C1
InChIInChI=1S/C24H16FN3O3/c25-16-6-8-17(9-7-16)28-23(30)19-18-12-14(13-26)10-11-27(18)21(20(19)24(28)31)22(29)15-4-2-1-3-5-15/h1-12,18-21H/t18-,19-,20-,21+/m1/s1
InChIKeyHOKCAQFOVBFWAX-NCYKPQTJSA-N
XLogP2.84
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile with MolForge

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Related Compounds

8-benzoyl-4-(4-bromobenzoyl)-2-(4-fluorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 4976833
(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(4-fluorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 100869319
(3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
CID 98456634
(3aR,4S,9aS,9bR)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
CID 51671443
(3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
CID 41031049
(3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
CID 98456630
(3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 124894036
(3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
CID 6557168
(3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 92980295
(1S,2S,6R,7S)-7-benzoyl-4-(4-fluorophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51900853
8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 4921571
(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 100890176

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?
The IUPAC name of (3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile (CID 6357093) is (3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile.
What is the SMILES notation for (3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?
The canonical SMILES for (3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile is N#CC1=C[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccccc3)N2C=C1.
What is the InChIKey of (3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?
The InChIKey is HOKCAQFOVBFWAX-NCYKPQTJSA-N. The full InChI is InChI=1S/C24H16FN3O3/c25-16-6-8-17(9-7-16)28-23(30)19-18-12-14(13-26)10-11-27(18)21(20(19)24(28)31)22(29)15-4-2-1-3-5-15/h1-12,18-21H/t18-,19-,20-,21+/m1/s1.
What are the key properties of (3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?
(3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile has a molecular weight of 413.41 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile is sourced from PubChem (CID 6357093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).