5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide

C35H45FN2O2 — CID 144835616

IUPAC5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide
SMILES[H]/N=C(\C(=O)C=C)[C@@H]1CCCC(c2cc(Cc3ccc(C(=C)CCCC(C)CCC)cc3)c(C(N)=O)cc2F)CC1
InChIInChI=1S/C35H45FN2O2/c1-5-9-23(3)10-7-11-24(4)26-16-14-25(15-17-26)20-29-21-30(32(36)22-31(29)35(38)40)27-12-8-13-28(19-18-27)34(37)33(39)6-2/h6,14-17,21-23,27-28,37H,2,4-5,7-13,18-20H2,1,3H3,(H2,38,40)/b37-34-/t23?,27?,28-/m1/s1
InChIKeyQANLSTNDPUOIDU-GNHHOZRGSA-N
MW544.76 g/mol
LogP8.57
Rot. Bonds14

About 5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide

5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide (PubChem CID 144835616) has the molecular formula C35H45FN2O2 and a molecular weight of 544.76 g/mol. Its IUPAC name is 5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide.

Molecular Properties

Compound Name5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide
PubChem CID144835616
Molecular FormulaC35H45FN2O2
Molecular Weight544.76 g/mol
Exact Mass544.35
IUPAC Name5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide
SMILES[H]/N=C(\C(=O)C=C)[C@@H]1CCCC(c2cc(Cc3ccc(C(=C)CCCC(C)CCC)cc3)c(C(N)=O)cc2F)CC1
InChIInChI=1S/C35H45FN2O2/c1-5-9-23(3)10-7-11-24(4)26-16-14-25(15-17-26)20-29-21-30(32(36)22-31(29)35(38)40)27-12-8-13-28(19-18-27)34(37)33(39)6-2/h6,14-17,21-23,27-28,37H,2,4-5,7-13,18-20H2,1,3H3,(H2,38,40)/b37-34-/t23?,27?,28-/m1/s1
InChIKeyQANLSTNDPUOIDU-GNHHOZRGSA-N
XLogP8.57
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-Mesitoyl-benzamide
CID 70203251
2-(4-Fluoro-3-methylphenyl)-4,6-dimethylbenzamide
CID 14750091
3-Fluoro-2-methyl-4-phenylbenzamide
CID 21837094
2-Fluoro-4-methyl-3-phenylbenzamide
CID 22012691
3-(5-Fluoro-2-propan-2-ylphenyl)benzamide
CID 57867649
4-(5-Fluoro-2-propan-2-ylphenyl)benzamide
CID 57867868
2-(4-Butan-2-ylphenyl)-5-fluorobenzamide
CID 67453641
2-(4-Butan-2-ylphenyl)-4-fluorobenzamide
CID 67453742
2-(4-Fluorophenyl)-4-methylbenzamide
CID 68899478
2-[4-[[4-(2-Carbamoylphenyl)-3,5-dimethylphenyl]-(4-fluorophenyl)methyl]-2,6-dimethylphenyl]benzamide
CID 68998418
3-(2-Fluorophenyl)-2-propylbenzamide
CID 69456779
2,3-Diethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]benzamide
CID 70120089

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide?
The IUPAC name of 5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide (CID 144835616) is 5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide.
What is the SMILES notation for 5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide?
The canonical SMILES for 5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide is [H]/N=C(\C(=O)C=C)[C@@H]1CCCC(c2cc(Cc3ccc(C(=C)CCCC(C)CCC)cc3)c(C(N)=O)cc2F)CC1.
What is the InChIKey of 5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide?
The InChIKey is QANLSTNDPUOIDU-GNHHOZRGSA-N. The full InChI is InChI=1S/C35H45FN2O2/c1-5-9-23(3)10-7-11-24(4)26-16-14-25(15-17-26)20-29-21-30(32(36)22-31(29)35(38)40)27-12-8-13-28(19-18-27)34(37)33(39)6-2/h6,14-17,21-23,27-28,37H,2,4-5,7-13,18-20H2,1,3H3,(H2,38,40)/b37-34-/t23?,27?,28-/m1/s1.
What are the key properties of 5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide?
5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide has a molecular weight of 544.76 g/mol, XLogP of 8.57, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide is sourced from PubChem (CID 144835616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).