[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

C29H38FN5O2 — CID 123822506

IUPAC[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
SMILES[H]/N=C(/C=C(\C1=CCC(C)C(C(=O)N2CCN(C(=O)C3(N)CC3)C(C)C2)C=N1)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C29H38FN5O2/c1-18(2)23(15-25(31)21-6-8-22(30)9-7-21)26-10-5-19(3)24(16-33-26)27(36)34-13-14-35(20(4)17-34)28(37)29(32)11-12-29/h6-10,15-16,18-20,24,31H,5,11-14,17,32H2,1-4H3/b23-15-,31-25-
InChIKeyPGYAJIHCSNJAID-NGICKZOGSA-N
MW507.65 g/mol
LogP3.94
Rot. Bonds6

About [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

[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 (PubChem CID 123822506) has the molecular formula C29H38FN5O2 and a molecular weight of 507.65 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123822506
Molecular FormulaC29H38FN5O2
Molecular Weight507.65 g/mol
Exact Mass507.30
IUPAC Name[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
SMILES[H]/N=C(/C=C(\C1=CCC(C)C(C(=O)N2CCN(C(=O)C3(N)CC3)C(C)C2)C=N1)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C29H38FN5O2/c1-18(2)23(15-25(31)21-6-8-22(30)9-7-21)26-10-5-19(3)24(16-33-26)27(36)34-13-14-35(20(4)17-34)28(37)29(32)11-12-29/h6-10,15-16,18-20,24,31H,5,11-14,17,32H2,1-4H3/b23-15-,31-25-
InChIKeyPGYAJIHCSNJAID-NGICKZOGSA-N
XLogP3.94
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium
CID 90990593
[7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone
CID 123400494
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
3-ethyl-4-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-3-methylpiperazin-2-one
CID 123996675
[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
(Z)-2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one
CID 146491640
2-amino-1-[5-amino-2,6-diethyl-4-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-4-methyliminobut-2-en-1-one
CID 173852927
N-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide
CID 177260777
1-[7-[(2E,4E)-3-[N-[(E)-but-1-enyl]-C-methylcarbonimidoyl]-4-(2-fluorophenyl)hexa-2,4-dien-2-yl]-4,7-diazaspiro[2.5]octan-4-yl]-2-methylpropan-1-one
CID 168184446
N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 178058524
2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene
CID 143142417

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C(/C=C(\C1=CCC(C)C(C(=O)N2CCN(C(=O)C3(N)CC3)C(C)C2)C=N1)C(C)C)c1ccc(F)cc1.
What is the InChIKey of [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?
The InChIKey is PGYAJIHCSNJAID-NGICKZOGSA-N. The full InChI is InChI=1S/C29H38FN5O2/c1-18(2)23(15-25(31)21-6-8-22(30)9-7-21)26-10-5-19(3)24(16-33-26)27(36)34-13-14-35(20(4)17-34)28(37)29(32)11-12-29/h6-10,15-16,18-20,24,31H,5,11-14,17,32H2,1-4H3/b23-15-,31-25-.
What are the key properties of [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?
[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 has a molecular weight of 507.65 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123822506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).