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

C24H15FN4O5 — CID 98456634

IUPAC(3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-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(c4cccc(F)c4)C(=O)[C@H]3[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N2C=C1
InChIInChI=1S/C24H15FN4O5/c25-15-4-2-5-16(11-15)28-23(31)19-18-9-13(12-26)7-8-27(18)21(20(19)24(28)32)22(30)14-3-1-6-17(10-14)29(33)34/h1-11,18-21H/t18-,19-,20-,21-/m1/s1
InChIKeyGNSPVBZYNYCFHI-XRXFAXGQSA-N
MW458.41 g/mol
LogP2.75
Rot. Bonds4

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

(3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile (PubChem CID 98456634) has the molecular formula C24H15FN4O5 and a molecular weight of 458.41 g/mol. Its IUPAC name is (3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile.

Molecular Properties

Compound Name(3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
PubChem CID98456634
Molecular FormulaC24H15FN4O5
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name(3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-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(c4cccc(F)c4)C(=O)[C@H]3[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N2C=C1
InChIInChI=1S/C24H15FN4O5/c25-15-4-2-5-16(11-15)28-23(31)19-18-9-13(12-26)7-8-27(18)21(20(19)24(28)32)22(30)14-3-1-6-17(10-14)29(33)34/h1-11,18-21H/t18-,19-,20-,21-/m1/s1
InChIKeyGNSPVBZYNYCFHI-XRXFAXGQSA-N
XLogP2.75
TPSA124.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(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)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
CID 6557168
(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
(1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51450695
11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3728873
(1S,11S,12S,16S)-11-benzoyl-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41029090
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
14-(4-bromophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 5183569
(1R,2R,6R,7S)-7-(3-nitrobenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 100884853

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?
The IUPAC name of (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) is (3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile.
What is the SMILES notation for (3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?
The canonical SMILES for (3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-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(c4cccc(F)c4)C(=O)[C@H]3[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N2C=C1.
What is the InChIKey of (3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?
The InChIKey is GNSPVBZYNYCFHI-XRXFAXGQSA-N. The full InChI is InChI=1S/C24H15FN4O5/c25-15-4-2-5-16(11-15)28-23(31)19-18-9-13(12-26)7-8-27(18)21(20(19)24(28)32)22(30)14-3-1-6-17(10-14)29(33)34/h1-11,18-21H/t18-,19-,20-,21-/m1/s1.
What are the key properties of (3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?
(3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile has a molecular weight of 458.41 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile is sourced from PubChem (CID 98456634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).