N-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane

C26H35FN2O2 — CID 142273840

IUPACN-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane
SMILESCCC(=O)C1=CC=C(c2cc(C(=O)NC3CC3)cc(F)c2C)N=CC1.CCCCCC
InChIInChI=1S/C20H21FN2O2.C6H14/c1-3-19(24)13-4-7-18(22-9-8-13)16-10-14(11-17(21)12(16)2)20(25)23-15-5-6-15;1-3-5-6-4-2/h4,7,9-11,15H,3,5-6,8H2,1-2H3,(H,23,25);3-6H2,1-2H3
InChIKeyAXYWBDNYTWIJLM-UHFFFAOYSA-N
MW426.58 g/mol
LogP6.33
Rot. Bonds8

About N-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane

N-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane (PubChem CID 142273840) has the molecular formula C26H35FN2O2 and a molecular weight of 426.58 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane
PubChem CID142273840
Molecular FormulaC26H35FN2O2
Molecular Weight426.58 g/mol
Exact Mass426.27
IUPAC NameN-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane
SMILESCCC(=O)C1=CC=C(c2cc(C(=O)NC3CC3)cc(F)c2C)N=CC1.CCCCCC
InChIInChI=1S/C20H21FN2O2.C6H14/c1-3-19(24)13-4-7-18(22-9-8-13)16-10-14(11-17(21)12(16)2)20(25)23-15-5-6-15;1-3-5-6-4-2/h4,7,9-11,15H,3,5-6,8H2,1-2H3,(H,23,25);3-6H2,1-2H3
InChIKeyAXYWBDNYTWIJLM-UHFFFAOYSA-N
XLogP6.33
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-pentylpyridine-3-carboxamide
CID 135283535
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-pentan-3-ylpyridine-3-carboxamide
CID 68680738
3-(5-amino-4-methyl-2-pyridinyl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 58919696
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-(2-methylbutan-2-yl)-1-oxidopyridin-1-ium-3-carboxamide
CID 11689842
N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide
CID 58656518
3-amino-N-cyclopentyl-5-fluoro-4-methylbenzamide
CID 60861850
3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 135283616
N-cyclopropyl-3-(3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-5-fluoro-4-methylbenzamide
CID 25060357
N-cyclopropyl-4-(pentylamino)benzamide
CID 43687480
N-cyclopropyl-5-propylthiophene-3-carboxamide
CID 1244120
N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide
CID 159050930
tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate
CID 69316615

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane?
The IUPAC name of N-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane (CID 142273840) is N-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane.
What is the SMILES notation for N-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane?
The canonical SMILES for N-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane is CCC(=O)C1=CC=C(c2cc(C(=O)NC3CC3)cc(F)c2C)N=CC1.CCCCCC.
What is the InChIKey of N-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane?
The InChIKey is AXYWBDNYTWIJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2.C6H14/c1-3-19(24)13-4-7-18(22-9-8-13)16-10-14(11-17(21)12(16)2)20(25)23-15-5-6-15;1-3-5-6-4-2/h4,7,9-11,15H,3,5-6,8H2,1-2H3,(H,23,25);3-6H2,1-2H3.
What are the key properties of N-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane?
N-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane has a molecular weight of 426.58 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-4-methyl-5-(4-propanoyl-3H-azepin-7-yl)benzamide;hexane is sourced from PubChem (CID 142273840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).