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

C25H25N7O4 — CID 126505351

IUPACN-[(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
SMILESCCCc1cccc(Cc2cc(C(=O)N[C@H]3COc4ccc(-c5nn[nH]n5)cc4N(C)C3=O)no2)c1
InChIInChI=1S/C25H25N7O4/c1-3-5-15-6-4-7-16(10-15)11-18-13-19(29-36-18)24(33)26-20-14-35-22-9-8-17(23-27-30-31-28-23)12-21(22)32(2)25(20)34/h4,6-10,12-13,20H,3,5,11,14H2,1-2H3,(H,26,33)(H,27,28,30,31)/t20-/m0/s1
InChIKeyBQTUOFCIOCGQGR-FQEVSTJZSA-N
MW487.52 g/mol
LogP2.55
Rot. Bonds7

About 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

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 (PubChem CID 126505351) has the molecular formula C25H25N7O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID126505351
Molecular FormulaC25H25N7O4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC NameN-[(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
SMILESCCCc1cccc(Cc2cc(C(=O)N[C@H]3COc4ccc(-c5nn[nH]n5)cc4N(C)C3=O)no2)c1
InChIInChI=1S/C25H25N7O4/c1-3-5-15-6-4-7-16(10-15)11-18-13-19(29-36-18)24(33)26-20-14-35-22-9-8-17(23-27-30-31-28-23)12-21(22)32(2)25(20)34/h4,6-10,12-13,20H,3,5,11,14H2,1-2H3,(H,26,33)(H,27,28,30,31)/t20-/m0/s1
InChIKeyBQTUOFCIOCGQGR-FQEVSTJZSA-N
XLogP2.55
TPSA139.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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
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
[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
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)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 139444662
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
5-benzyl-N-(5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1,2-oxazole-3-carboxamide
CID 130299194
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)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 118557312
5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226050

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cccc(Cc2cc(C(=O)N[C@H]3COc4ccc(-c5nn[nH]n5)cc4N(C)C3=O)no2)c1.
What is the InChIKey of 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?
The InChIKey is BQTUOFCIOCGQGR-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25N7O4/c1-3-5-15-6-4-7-16(10-15)11-18-13-19(29-36-18)24(33)26-20-14-35-22-9-8-17(23-27-30-31-28-23)12-21(22)32(2)25(20)34/h4,6-10,12-13,20H,3,5,11,14H2,1-2H3,(H,26,33)(H,27,28,30,31)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 487.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126505351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).