3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone

C13H21NO2 — CID 164634225

IUPAC3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone
SMILESC[C@H]1CCCCCN1C(=O)C1=CCCCO1
InChIInChI=1S/C13H21NO2/c1-11-7-3-2-5-9-14(11)13(15)12-8-4-6-10-16-12/h8,11H,2-7,9-10H2,1H3/t11-/m0/s1
InChIKeyQECYMMPXSFBYHH-NSHDSACASA-N
MW223.32 g/mol
LogP2.47
Rot. Bonds1

About 3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone

3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone (PubChem CID 164634225) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone
PubChem CID164634225
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone
SMILESC[C@H]1CCCCCN1C(=O)C1=CCCCO1
InChIInChI=1S/C13H21NO2/c1-11-7-3-2-5-9-14(11)13(15)12-8-4-6-10-16-12/h8,11H,2-7,9-10H2,1H3/t11-/m0/s1
InChIKeyQECYMMPXSFBYHH-NSHDSACASA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone (CID 164634225) is 3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone is C[C@H]1CCCCCN1C(=O)C1=CCCCO1.
What is the InChIKey of 3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone?
The InChIKey is QECYMMPXSFBYHH-NSHDSACASA-N. The full InChI is InChI=1S/C13H21NO2/c1-11-7-3-2-5-9-14(11)13(15)12-8-4-6-10-16-12/h8,11H,2-7,9-10H2,1H3/t11-/m0/s1.
What are the key properties of 3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone?
3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone has a molecular weight of 223.32 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone is sourced from PubChem (CID 164634225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).