[(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone

C13H23NO2 — CID 95020952

IUPAC[(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone
SMILESC[C@H]1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C13H23NO2/c1-11-3-2-7-14(8-4-11)13(15)12-5-9-16-10-6-12/h11-12H,2-10H2,1H3/t11-/m0/s1
InChIKeyLNDXKIGYNMGVHH-NSHDSACASA-N
MW225.33 g/mol
LogP2.06
Rot. Bonds1

About [(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone

[(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone (PubChem CID 95020952) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is [(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone
PubChem CID95020952
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name[(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone
SMILESC[C@H]1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C13H23NO2/c1-11-3-2-7-14(8-4-11)13(15)12-5-9-16-10-6-12/h11-12H,2-10H2,1H3/t11-/m0/s1
InChIKeyLNDXKIGYNMGVHH-NSHDSACASA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone (CID 95020952) is [(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone is C[C@H]1CCCN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of [(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone?
The InChIKey is LNDXKIGYNMGVHH-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO2/c1-11-3-2-7-14(8-4-11)13(15)12-5-9-16-10-6-12/h11-12H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of [(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone?
[(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone has a molecular weight of 225.33 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 95020952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).