3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide

C28H31N5O5 — CID 118557569

IUPAC3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
SMILESCN1C(=O)C(NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(C(=O)NCCN3CCCC3)cc21
InChIInChI=1S/C28H31N5O5/c1-32-24-16-20(26(34)29-11-14-33-12-5-6-13-33)9-10-25(24)37-18-23(28(32)36)30-27(35)22-17-21(38-31-22)15-19-7-3-2-4-8-19/h2-4,7-10,16-17,23H,5-6,11-15,18H2,1H3,(H,29,34)(H,30,35)
InChIKeyXKVHOXGVSNTJDI-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.24
Rot. Bonds8

About 3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide

3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide (PubChem CID 118557569) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
PubChem CID118557569
Molecular FormulaC28H31N5O5
Molecular Weight517.59 g/mol
Exact Mass517.23
IUPAC Name3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
SMILESCN1C(=O)C(NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(C(=O)NCCN3CCCC3)cc21
InChIInChI=1S/C28H31N5O5/c1-32-24-16-20(26(34)29-11-14-33-12-5-6-13-33)9-10-25(24)37-18-23(28(32)36)30-27(35)22-17-21(38-31-22)15-19-7-3-2-4-8-19/h2-4,7-10,16-17,23H,5-6,11-15,18H2,1H3,(H,29,34)(H,30,35)
InChIKeyXKVHOXGVSNTJDI-UHFFFAOYSA-N
XLogP2.24
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide with MolForge

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Related Compounds

5-benzyl-N-[(3S)-5-methyl-7-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557307
[4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium
CID 147198286
5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557299
N-[(3S)-7-acetamido-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1,2-oxazole-3-carboxamide;acetyl chloride;N-[(3S)-7-amino-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1,2-oxazole-3-carboxamide
CID 159935582
5-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;methane
CID 159861752
(3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 129034898
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 118557145
5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 90345421
N-[(3S)-5-methyl-4-oxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-propylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 126505351
5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 139444662
5-benzyl-N-(5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1,2-oxazole-3-carboxamide
CID 130299194
1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
CID 118557228

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide?
The IUPAC name of 3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide (CID 118557569) is 3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide.
What is the SMILES notation for 3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide?
The canonical SMILES for 3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide is CN1C(=O)C(NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(C(=O)NCCN3CCCC3)cc21.
What is the InChIKey of 3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide?
The InChIKey is XKVHOXGVSNTJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-32-24-16-20(26(34)29-11-14-33-12-5-6-13-33)9-10-25(24)37-18-23(28(32)36)30-27(35)22-17-21(38-31-22)15-19-7-3-2-4-8-19/h2-4,7-10,16-17,23H,5-6,11-15,18H2,1H3,(H,29,34)(H,30,35).
What are the key properties of 3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide?
3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 118557569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).