7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one

C20H27N3O4 — CID 125171816

IUPAC7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)N3CCCO[C@@H](CN4CCCCC4)C3)ccc2N1
InChIInChI=1S/C20H27N3O4/c24-19-14-27-18-11-15(5-6-17(18)21-19)20(25)23-9-4-10-26-16(13-23)12-22-7-2-1-3-8-22/h5-6,11,16H,1-4,7-10,12-14H2,(H,21,24)/t16-/m0/s1
InChIKeyZOQZXASYPGOKGV-INIZCTEOSA-N
MW373.45 g/mol
LogP1.73
Rot. Bonds3

About 7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one

7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 125171816) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID125171816
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)N3CCCO[C@@H](CN4CCCCC4)C3)ccc2N1
InChIInChI=1S/C20H27N3O4/c24-19-14-27-18-11-15(5-6-17(18)21-19)20(25)23-9-4-10-26-16(13-23)12-22-7-2-1-3-8-22/h5-6,11,16H,1-4,7-10,12-14H2,(H,21,24)/t16-/m0/s1
InChIKeyZOQZXASYPGOKGV-INIZCTEOSA-N
XLogP1.73
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 134003108
6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55442082
7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 115966211
(3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 97141633
1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)piperidine-4-carbonitrile
CID 49063777
6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one
CID 99946860
7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 26419995
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120815250
7-(7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 72923527
N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39484487
3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259391
2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide
CID 46060446

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one (CID 125171816) is 7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(C(=O)N3CCCO[C@@H](CN4CCCCC4)C3)ccc2N1.
What is the InChIKey of 7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZOQZXASYPGOKGV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O4/c24-19-14-27-18-11-15(5-6-17(18)21-19)20(25)23-9-4-10-26-16(13-23)12-22-7-2-1-3-8-22/h5-6,11,16H,1-4,7-10,12-14H2,(H,21,24)/t16-/m0/s1.
What are the key properties of 7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one?
7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 373.45 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 125171816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).