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

C28H33FN3O2+ — CID 123847722

IUPAC1-[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
SMILESC=CC(=O)N1CCN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(C)C)C3=CCC2C)CC1C
InChIInChI=1S/C28H33FN3O2/c1-6-27(33)31-14-13-30(16-20(31)5)28(34)24-17-32-25(12-7-19(24)4)23(18(2)3)15-26(32)21-8-10-22(29)11-9-21/h6,8-12,15,17-20H,1,7,13-14,16H2,2-5H3/q+1
InChIKeyJHFPVBNUXYUCIY-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.28
Rot. Bonds4

About 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

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 (PubChem CID 123847722) has the molecular formula C28H33FN3O2+ and a molecular weight of 462.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID123847722
Molecular FormulaC28H33FN3O2+
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1-[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
SMILESC=CC(=O)N1CCN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(C)C)C3=CCC2C)CC1C
InChIInChI=1S/C28H33FN3O2/c1-6-27(33)31-14-13-30(16-20(31)5)28(34)24-17-32-25(12-7-19(24)4)23(18(2)3)15-26(32)21-8-10-22(29)11-9-21/h6,8-12,15,17-20H,1,7,13-14,16H2,2-5H3/q+1
InChIKeyJHFPVBNUXYUCIY-UHFFFAOYSA-N
XLogP4.28
TPSA43.63 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-(azepan-1-yl)piperidin-1-yl]-[2-(2,3-difluorophenyl)-5-methyl-3H-pyrrol-4-yl]methanone
CID 70831645
Tert-butyl 5-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxylate
CID 123227615
7-[3-(4-Fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
CID 123306438
1-[4-[5-(4-Fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one
CID 123318870
Cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone
CID 123618714
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
2-Cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone
CID 123752477
[4-(1-aminocyclopropanecarbonyl)-3-methylpiperazin-1-yl]-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]methanone
CID 123822506
4-[2-(4-Fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one
CID 123983609
[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
(Z)-2-[1-(4-fluorophenyl)ethylideneamino]-N-hexan-3-yl-N-methylbut-2-enamide
CID 134391098
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(C)C)C3=CCC2C)CC1C.
What is the InChIKey of 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?
The InChIKey is JHFPVBNUXYUCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN3O2/c1-6-27(33)31-14-13-30(16-20(31)5)28(34)24-17-32-25(12-7-19(24)4)23(18(2)3)15-26(32)21-8-10-22(29)11-9-21/h6,8-12,15,17-20H,1,7,13-14,16H2,2-5H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 462.59 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123847722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).