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

C46H45ClN8O10 — CID 159935582

IUPACN-[(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
SMILESCC(=O)Cl.CC(=O)Nc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1cc(Cc3ccccc3)on1)CO2.CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(N)cc21
InChIInChI=1S/C23H22N4O5.C21H20N4O4.C2H3ClO/c1-14(28)24-16-8-9-21-20(11-16)27(2)23(30)19(13-31-21)25-22(29)18-12-17(32-26-18)10-15-6-4-3-5-7-15;1-25-18-10-14(22)7-8-19(18)28-12-17(21(25)27)23-20(26)16-11-15(29-24-16)9-13-5-3-2-4-6-13;1-2(3)4/h3-9,11-12,19H,10,13H2,1-2H3,(H,24,28)(H,25,29);2-8,10-11,17H,9,12,22H2,1H3,(H,23,26);1H3/t19-;17-;/m00./s1
InChIKeyOAEZYXKZVBMPDY-CJCXVOEWSA-N
MW905.36 g/mol
LogP5.15
Rot. Bonds9

About 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

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 (PubChem CID 159935582) has the molecular formula C46H45ClN8O10 and a molecular weight of 905.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID159935582
Molecular FormulaC46H45ClN8O10
Molecular Weight905.36 g/mol
Exact Mass904.29
IUPAC NameN-[(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
SMILESCC(=O)Cl.CC(=O)Nc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1cc(Cc3ccccc3)on1)CO2.CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(N)cc21
InChIInChI=1S/C23H22N4O5.C21H20N4O4.C2H3ClO/c1-14(28)24-16-8-9-21-20(11-16)27(2)23(30)19(13-31-21)25-22(29)18-12-17(32-26-18)10-15-6-4-3-5-7-15;1-25-18-10-14(22)7-8-19(18)28-12-17(21(25)27)23-20(26)16-11-15(29-24-16)9-13-5-3-2-4-6-13;1-2(3)4/h3-9,11-12,19H,10,13H2,1-2H3,(H,24,28)(H,25,29);2-8,10-11,17H,9,12,22H2,1H3,(H,23,26);1H3/t19-;17-;/m00./s1
InChIKeyOAEZYXKZVBMPDY-CJCXVOEWSA-N
XLogP5.15
TPSA241.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.36
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Cl.CC(=O)Nc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1cc(Cc3ccccc3)on1)CO2.CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(N)cc21.
What is the InChIKey of 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?
The InChIKey is OAEZYXKZVBMPDY-CJCXVOEWSA-N. The full InChI is InChI=1S/C23H22N4O5.C21H20N4O4.C2H3ClO/c1-14(28)24-16-8-9-21-20(11-16)27(2)23(30)19(13-31-21)25-22(29)18-12-17(32-26-18)10-15-6-4-3-5-7-15;1-25-18-10-14(22)7-8-19(18)28-12-17(21(25)27)23-20(26)16-11-15(29-24-16)9-13-5-3-2-4-6-13;1-2(3)4/h3-9,11-12,19H,10,13H2,1-2H3,(H,24,28)(H,25,29);2-8,10-11,17H,9,12,22H2,1H3,(H,23,26);1H3/t19-;17-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 905.36 g/mol, XLogP of 5.15, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159935582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).