N-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide

C25H28N2O3 — CID 132500153

IUPACN-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide
SMILESCC(CC(=O)N[C@H]1CCCCN(c2cc(=O)oc3ccccc23)C1)c1ccccc1
InChIInChI=1S/C25H28N2O3/c1-18(19-9-3-2-4-10-19)15-24(28)26-20-11-7-8-14-27(17-20)22-16-25(29)30-23-13-6-5-12-21(22)23/h2-6,9-10,12-13,16,18,20H,7-8,11,14-15,17H2,1H3,(H,26,28)/t18?,20-/m0/s1
InChIKeyUCAQSOINKICUHN-IJHRGXPZSA-N
MW404.51 g/mol
LogP4.46
Rot. Bonds5

About N-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide

N-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide (PubChem CID 132500153) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide
PubChem CID132500153
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC NameN-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide
SMILESCC(CC(=O)N[C@H]1CCCCN(c2cc(=O)oc3ccccc23)C1)c1ccccc1
InChIInChI=1S/C25H28N2O3/c1-18(19-9-3-2-4-10-19)15-24(28)26-20-11-7-8-14-27(17-20)22-16-25(29)30-23-13-6-5-12-21(22)23/h2-6,9-10,12-13,16,18,20H,7-8,11,14-15,17H2,1H3,(H,26,28)/t18?,20-/m0/s1
InChIKeyUCAQSOINKICUHN-IJHRGXPZSA-N
XLogP4.46
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-cyclopentyl-3-phenylbutanamide
CID 697485
3-amino-N-(1-phenylpiperidin-3-yl)butanamide
CID 119888787
(3R)-N-[1-(2-cyanophenyl)piperidin-4-yl]-3-phenylbutanamide
CID 95764839
N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]-3-phenylbutanamide
CID 110632574
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide
CID 102557463
3-(4-aminophenyl)-N-(1-cyclopropylpyrrolidin-3-yl)butanamide
CID 104502509
(1-methoxy-1-oxopropan-2-yl) (2S)-1-(2-oxochromen-4-yl)pyrrolidine-2-carboxylate
CID 10427649
2-amino-N-[1-(2-chlorophenyl)piperidin-3-yl]-2-phenylacetamide
CID 119882522
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide
CID 56896130
2-[methyl(propan-2-yl)amino]-N-(1-phenylpiperidin-3-yl)acetamide
CID 136526077
2-cyclohexyl-N-[1-(2-methoxyphenyl)piperidin-3-yl]acetamide
CID 86965524
(3S)-N-(2-morpholin-4-ylphenyl)-3-phenylbutanamide
CID 8005269

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide?
The IUPAC name of N-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide (CID 132500153) is N-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide.
What is the SMILES notation for N-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide?
The canonical SMILES for N-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide is CC(CC(=O)N[C@H]1CCCCN(c2cc(=O)oc3ccccc23)C1)c1ccccc1.
What is the InChIKey of N-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide?
The InChIKey is UCAQSOINKICUHN-IJHRGXPZSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-18(19-9-3-2-4-10-19)15-24(28)26-20-11-7-8-14-27(17-20)22-16-25(29)30-23-13-6-5-12-21(22)23/h2-6,9-10,12-13,16,18,20H,7-8,11,14-15,17H2,1H3,(H,26,28)/t18?,20-/m0/s1.
What are the key properties of N-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide?
N-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide has a molecular weight of 404.51 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2-oxochromen-4-yl)azepan-3-yl]-3-phenylbutanamide is sourced from PubChem (CID 132500153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).