4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide

C16H24FN3O — CID 65075891

IUPAC4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide
SMILESCC(C)N1CCCC(Nc2ccccc2F)(C(N)=O)CC1
InChIInChI=1S/C16H24FN3O/c1-12(2)20-10-5-8-16(9-11-20,15(18)21)19-14-7-4-3-6-13(14)17/h3-4,6-7,12,19H,5,8-11H2,1-2H3,(H2,18,21)
InChIKeyLVYLYKYKASGYNA-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.36
Rot. Bonds4

About 4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide

4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide (PubChem CID 65075891) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide.

Molecular Properties

Compound Name4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide
PubChem CID65075891
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide
SMILESCC(C)N1CCCC(Nc2ccccc2F)(C(N)=O)CC1
InChIInChI=1S/C16H24FN3O/c1-12(2)20-10-5-8-16(9-11-20,15(18)21)19-14-7-4-3-6-13(14)17/h3-4,6-7,12,19H,5,8-11H2,1-2H3,(H2,18,21)
InChIKeyLVYLYKYKASGYNA-UHFFFAOYSA-N
XLogP2.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide
CID 65076342
4-(2-fluoroanilino)-1-propan-2-ylpiperidine-4-carboxylic acid
CID 60994611
4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide
CID 65075790
4-(benzylamino)-1-propan-2-ylazepane-4-carboxamide
CID 65075738
4-(4-methylanilino)-1-propan-2-ylpiperidine-4-carboxamide
CID 61005719
4-(butan-2-ylamino)-1-propan-2-ylazepane-4-carboxamide
CID 65076096
1-(2-fluoroanilino)cyclooctane-1-carboxylic acid
CID 60993611
4-(2-bromoanilino)-1-ethylazepane-4-carboxamide
CID 65076343
3-(2-fluoroanilino)-1,1-dioxothiolane-3-carboxamide
CID 63166201
4-(cyclohexylamino)-1-propan-2-ylazepane-4-carboxamide
CID 65075797
4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid
CID 65075754
1-(2-fluoroanilino)cyclohexane-1-carboxylate
CID 7158135

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide?
The IUPAC name of 4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide (CID 65075891) is 4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide.
What is the SMILES notation for 4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide?
The canonical SMILES for 4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide is CC(C)N1CCCC(Nc2ccccc2F)(C(N)=O)CC1.
What is the InChIKey of 4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide?
The InChIKey is LVYLYKYKASGYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-12(2)20-10-5-8-16(9-11-20,15(18)21)19-14-7-4-3-6-13(14)17/h3-4,6-7,12,19H,5,8-11H2,1-2H3,(H2,18,21).
What are the key properties of 4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide?
4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide has a molecular weight of 293.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide is sourced from PubChem (CID 65075891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).