3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide

C31H40FN4O3+ — CID 123713316

IUPAC3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide
SMILESCC(C)CN(CCNC(=O)C1=C[N+]2=C(c3ccc(F)cc3)C=C(C(C)C)C2=CCC1C)C(=O)C1CCC(=O)N1
InChIInChI=1S/C31H39FN4O3/c1-19(2)17-35(31(39)26-11-13-29(37)34-26)15-14-33-30(38)25-18-36-27(12-6-21(25)5)24(20(3)4)16-28(36)22-7-9-23(32)10-8-22/h7-10,12,16,18-21,26H,6,11,13-15,17H2,1-5H3,(H-,33,34,37,38)/p+1
InChIKeyRPJFKFZGZUKEJW-UHFFFAOYSA-O
MW535.68 g/mol
LogP3.91
Rot. Bonds9

About 3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide

3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide (PubChem CID 123713316) has the molecular formula C31H40FN4O3+ and a molecular weight of 535.68 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide
PubChem CID123713316
Molecular FormulaC31H40FN4O3+
Molecular Weight535.68 g/mol
Exact Mass535.31
IUPAC Name3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide
SMILESCC(C)CN(CCNC(=O)C1=C[N+]2=C(c3ccc(F)cc3)C=C(C(C)C)C2=CCC1C)C(=O)C1CCC(=O)N1
InChIInChI=1S/C31H39FN4O3/c1-19(2)17-35(31(39)26-11-13-29(37)34-26)15-14-33-30(38)25-18-36-27(12-6-21(25)5)24(20(3)4)16-28(36)22-7-9-23(32)10-8-22/h7-10,12,16,18-21,26H,6,11,13-15,17H2,1-5H3,(H-,33,34,37,38)/p+1
InChIKeyRPJFKFZGZUKEJW-UHFFFAOYSA-O
XLogP3.91
TPSA81.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(4-Fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 123847722
[4-(1-Aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-yl]methanone
CID 124002863
3-Ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one
CID 144817780
N-(1-amino-4,4-dimethyl-1-oxopentan-2-yl)-4-[[butyl(methyl)amino]methyl]-2-(3,4-difluorophenyl)-3H-pyrrole-5-carboxamide
CID 145538733
(E)-3-[1-(3-fluorophenyl)ethylideneamino]-2-methyl-N-(2-oxopyrrolidin-3-yl)prop-2-enamide
CID 163432718
1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one
CID 142142002
1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one;ethenamine;ethene
CID 142142001
4-[[butyl(methyl)amino]methyl]-2-(4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]-3H-pyrrole-5-carboxamide;2-methylpropane;propane
CID 145538509
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide
CID 146802226
(2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide
CID 163582466
ethane;N-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide
CID 178139109
N-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide
CID 178139110

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide (CID 123713316) is 3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide is CC(C)CN(CCNC(=O)C1=C[N+]2=C(c3ccc(F)cc3)C=C(C(C)C)C2=CCC1C)C(=O)C1CCC(=O)N1.
What is the InChIKey of 3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide?
The InChIKey is RPJFKFZGZUKEJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H39FN4O3/c1-19(2)17-35(31(39)26-11-13-29(37)34-26)15-14-33-30(38)25-18-36-27(12-6-21(25)5)24(20(3)4)16-28(36)22-7-9-23(32)10-8-22/h7-10,12,16,18-21,26H,6,11,13-15,17H2,1-5H3,(H-,33,34,37,38)/p+1.
What are the key properties of 3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide?
3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide has a molecular weight of 535.68 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-methyl-N-[2-[2-methylpropyl-(5-oxopyrrolidine-2-carbonyl)amino]ethyl]-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carboxamide is sourced from PubChem (CID 123713316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).