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

C27H35FN4O2 — CID 123996675

IUPAC3-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
SMILES[H]/N=C(/C=C(\C1=CCC(C)C(C(=O)N2CCNC(=O)C2(C)CC)C=N1)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C27H35FN4O2/c1-6-27(5)26(34)30-13-14-32(27)25(33)22-16-31-24(12-7-18(22)4)21(17(2)3)15-23(29)19-8-10-20(28)11-9-19/h8-12,15-18,22,29H,6-7,13-14H2,1-5H3,(H,30,34)/b21-15-,29-23-
InChIKeyAFYCOZUZHNRQDS-PBGYIOMVSA-N
MW466.60 g/mol
LogP4.51
Rot. Bonds6

About 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

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 (PubChem CID 123996675) has the molecular formula C27H35FN4O2 and a molecular weight of 466.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID123996675
Molecular FormulaC27H35FN4O2
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC Name3-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
SMILES[H]/N=C(/C=C(\C1=CCC(C)C(C(=O)N2CCNC(=O)C2(C)CC)C=N1)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C27H35FN4O2/c1-6-27(5)26(34)30-13-14-32(27)25(33)22-16-31-24(12-7-18(22)4)21(17(2)3)15-23(29)19-8-10-20(28)11-9-19/h8-12,15-18,22,29H,6-7,13-14H2,1-5H3,(H,30,34)/b21-15-,29-23-
InChIKeyAFYCOZUZHNRQDS-PBGYIOMVSA-N
XLogP4.51
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(/C=C(\C1=CCC(C)C(C(=O)N2CCNC(=O)C2(C)CC)C=N1)C(C)C)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is AFYCOZUZHNRQDS-PBGYIOMVSA-N. The full InChI is InChI=1S/C27H35FN4O2/c1-6-27(5)26(34)30-13-14-32(27)25(33)22-16-31-24(12-7-18(22)4)21(17(2)3)15-23(29)19-8-10-20(28)11-9-19/h8-12,15-18,22,29H,6-7,13-14H2,1-5H3,(H,30,34)/b21-15-,29-23-.
What are the key properties of 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?
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 has a molecular weight of 466.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123996675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).