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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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).