7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C19H23N3O5 — CID 110801192

IUPAC7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2ccc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)cc2N1
InChIInChI=1S/C19H23N3O5/c23-17-5-11-27-15-4-3-13(12-14(15)20-17)18(24)21-6-8-22(9-7-21)19(25)16-2-1-10-26-16/h3-4,12,16H,1-2,5-11H2,(H,20,23)
InChIKeyCSQVONTUXMKQLQ-UHFFFAOYSA-N
MW373.41 g/mol
LogP0.87
Rot. Bonds2

About 7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 110801192) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID110801192
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2ccc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)cc2N1
InChIInChI=1S/C19H23N3O5/c23-17-5-11-27-15-4-3-13(12-14(15)20-17)18(24)21-6-8-22(9-7-21)19(25)16-2-1-10-26-16/h3-4,12,16H,1-2,5-11H2,(H,20,23)
InChIKeyCSQVONTUXMKQLQ-UHFFFAOYSA-N
XLogP0.87
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one with MolForge

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Related Compounds

7-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 110803809
6-[1-[(2R)-oxolane-2-carbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 51589221
6-[2-oxo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 110801255
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607
7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231376
6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43339532
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110763952
[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40704929
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 108547614

Frequently Asked Questions

What is the IUPAC name of 7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 110801192) is 7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is O=C1CCOc2ccc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)cc2N1.
What is the InChIKey of 7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is CSQVONTUXMKQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c23-17-5-11-27-15-4-3-13(12-14(15)20-17)18(24)21-6-8-22(9-7-21)19(25)16-2-1-10-26-16/h3-4,12,16H,1-2,5-11H2,(H,20,23).
What are the key properties of 7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 373.41 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 110801192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).