2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone

C20H25N3O — CID 124947212

IUPAC2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone
SMILESO=C(CC1CC1)N1CCC[C@@H](Cc2ccnc3ccncc23)CC1
InChIInChI=1S/C20H25N3O/c24-20(13-16-3-4-16)23-10-1-2-15(7-11-23)12-17-5-9-22-19-6-8-21-14-18(17)19/h5-6,8-9,14-16H,1-4,7,10-13H2/t15-/m1/s1
InChIKeyCEFJUFKESNUURA-OAHLLOKOSA-N
MW323.44 g/mol
LogP3.60
Rot. Bonds4

About 2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone

2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone (PubChem CID 124947212) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone
PubChem CID124947212
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone
SMILESO=C(CC1CC1)N1CCC[C@@H](Cc2ccnc3ccncc23)CC1
InChIInChI=1S/C20H25N3O/c24-20(13-16-3-4-16)23-10-1-2-15(7-11-23)12-17-5-9-22-19-6-8-21-14-18(17)19/h5-6,8-9,14-16H,1-4,7,10-13H2/t15-/m1/s1
InChIKeyCEFJUFKESNUURA-OAHLLOKOSA-N
XLogP3.60
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone with MolForge

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Related Compounds

1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]propan-1-one
CID 124967381
4-[[(4R)-1-[(1-methylimidazol-2-yl)methyl]azepan-4-yl]methyl]-1,6-naphthyridine
CID 125017389
2-cyclopropyl-1-[4-[(3-methyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethanone
CID 155800227
pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone
CID 125000665
2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134712272
2-[1-(3-chloro-4-pyridinyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 133351756
1-methyl-N-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-carboxamide
CID 132779869
pyridin-4-yl-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124970603
1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone
CID 124991729
2-cyclohexyl-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 22585642
[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149312
[2-(morpholin-4-ylmethyl)phenyl]-[4-(quinolin-4-ylmethyl)azepan-1-yl]methanone
CID 110149354

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone (CID 124947212) is 2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone is O=C(CC1CC1)N1CCC[C@@H](Cc2ccnc3ccncc23)CC1.
What is the InChIKey of 2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone?
The InChIKey is CEFJUFKESNUURA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N3O/c24-20(13-16-3-4-16)23-10-1-2-15(7-11-23)12-17-5-9-22-19-6-8-21-14-18(17)19/h5-6,8-9,14-16H,1-4,7,10-13H2/t15-/m1/s1.
What are the key properties of 2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone?
2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone has a molecular weight of 323.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(4S)-4-(1,6-naphthyridin-4-ylmethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 124947212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).