1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one

C17H22N2O3 — CID 95589815

IUPAC1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)[C@H]2CCCO[C@@H]2c2ccccc2)CCN1
InChIInChI=1S/C17H22N2O3/c20-15-8-10-19(11-9-18-15)17(21)14-7-4-12-22-16(14)13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2,(H,18,20)/t14-,16+/m0/s1
InChIKeyLUNQOSSRJZBXBD-GOEBONIOSA-N
MW302.37 g/mol
LogP1.50
Rot. Bonds2

About 1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one

1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one (PubChem CID 95589815) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one
PubChem CID95589815
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)[C@H]2CCCO[C@@H]2c2ccccc2)CCN1
InChIInChI=1S/C17H22N2O3/c20-15-8-10-19(11-9-18-15)17(21)14-7-4-12-22-16(14)13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2,(H,18,20)/t14-,16+/m0/s1
InChIKeyLUNQOSSRJZBXBD-GOEBONIOSA-N
XLogP1.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119401034
(4-methylpiperazin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 56816540
1-(oxolane-2-carbonyl)-1,4-diazepan-5-one
CID 60707955
(3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 62068728
2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide
CID 94463077
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-phenyloxan-3-yl)methanone
CID 119622592
[2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone
CID 119577255
(3-amino-4-methylpyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 103575804
1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid
CID 125153754
1-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-5-one
CID 62045065
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-2-phenyloxane-3-carboxamide
CID 119454627
1-(1-benzylpiperidine-3-carbonyl)-1,4-diazepan-5-one
CID 56821816

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one (CID 95589815) is 1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)[C@H]2CCCO[C@@H]2c2ccccc2)CCN1.
What is the InChIKey of 1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one?
The InChIKey is LUNQOSSRJZBXBD-GOEBONIOSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-15-8-10-19(11-9-18-15)17(21)14-7-4-12-22-16(14)13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2,(H,18,20)/t14-,16+/m0/s1.
What are the key properties of 1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one?
1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one has a molecular weight of 302.37 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 95589815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).