(6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide

C16H22FN3O3 — CID 126450600

IUPAC(6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCc2cc(F)ccc2C)C[C@@H](O)C1
InChIInChI=1S/C16H22FN3O3/c1-11-3-4-14(17)7-13(11)8-18-16(23)20-6-5-19(12(2)21)9-15(22)10-20/h3-4,7,15,22H,5-6,8-10H2,1-2H3,(H,18,23)/t15-/m0/s1
InChIKeyLODVGAXVZZPPRM-HNNXBMFYSA-N
MW323.37 g/mol
LogP0.87
Rot. Bonds2

About (6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide

(6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide (PubChem CID 126450600) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is (6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide
PubChem CID126450600
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name(6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCc2cc(F)ccc2C)C[C@@H](O)C1
InChIInChI=1S/C16H22FN3O3/c1-11-3-4-14(17)7-13(11)8-18-16(23)20-6-5-19(12(2)21)9-15(22)10-20/h3-4,7,15,22H,5-6,8-10H2,1-2H3,(H,18,23)/t15-/m0/s1
InChIKeyLODVGAXVZZPPRM-HNNXBMFYSA-N
XLogP0.87
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide?
The IUPAC name of (6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide (CID 126450600) is (6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide?
The canonical SMILES for (6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide is CC(=O)N1CCN(C(=O)NCc2cc(F)ccc2C)C[C@@H](O)C1.
What is the InChIKey of (6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide?
The InChIKey is LODVGAXVZZPPRM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-11-3-4-14(17)7-13(11)8-18-16(23)20-6-5-19(12(2)21)9-15(22)10-20/h3-4,7,15,22H,5-6,8-10H2,1-2H3,(H,18,23)/t15-/m0/s1.
What are the key properties of (6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide?
(6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide has a molecular weight of 323.37 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-acetyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 126450600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).