1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one

C18H23N3O — CID 124967381

IUPAC1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H](Cc2ccnc3ccncc23)CC1
InChIInChI=1S/C18H23N3O/c1-2-18(22)21-10-3-4-14(7-11-21)12-15-5-9-20-17-6-8-19-13-16(15)17/h5-6,8-9,13-14H,2-4,7,10-12H2,1H3/t14-/m1/s1
InChIKeyISLPMVFJECNXFD-CQSZACIVSA-N
MW297.40 g/mol
LogP3.21
Rot. Bonds3

About 1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one

1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one (PubChem CID 124967381) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one
PubChem CID124967381
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H](Cc2ccnc3ccncc23)CC1
InChIInChI=1S/C18H23N3O/c1-2-18(22)21-10-3-4-14(7-11-21)12-15-5-9-20-17-6-8-19-13-16(15)17/h5-6,8-9,13-14H,2-4,7,10-12H2,1H3/t14-/m1/s1
InChIKeyISLPMVFJECNXFD-CQSZACIVSA-N
XLogP3.21
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one?
The IUPAC name of 1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one (CID 124967381) is 1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one is CCC(=O)N1CCC[C@@H](Cc2ccnc3ccncc23)CC1.
What is the InChIKey of 1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one?
The InChIKey is ISLPMVFJECNXFD-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O/c1-2-18(22)21-10-3-4-14(7-11-21)12-15-5-9-20-17-6-8-19-13-16(15)17/h5-6,8-9,13-14H,2-4,7,10-12H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one?
1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one has a molecular weight of 297.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 124967381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).