4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C21H24N2O4 — CID 145134122

IUPAC4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCOc1cccc(C(C)(C)C(=O)N2CCOc3cc(C(N)=O)ccc3C2)c1
InChIInChI=1S/C21H24N2O4/c1-21(2,16-5-4-6-17(12-16)26-3)20(25)23-9-10-27-18-11-14(19(22)24)7-8-15(18)13-23/h4-8,11-12H,9-10,13H2,1-3H3,(H2,22,24)
InChIKeyZUWLDPNHKHKGHW-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.49
Rot. Bonds4

About 4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 145134122) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID145134122
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCOc1cccc(C(C)(C)C(=O)N2CCOc3cc(C(N)=O)ccc3C2)c1
InChIInChI=1S/C21H24N2O4/c1-21(2,16-5-4-6-17(12-16)26-3)20(25)23-9-10-27-18-11-14(19(22)24)7-8-15(18)13-23/h4-8,11-12H,9-10,13H2,1-3H3,(H2,22,24)
InChIKeyZUWLDPNHKHKGHW-UHFFFAOYSA-N
XLogP2.49
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-hydroxy-4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440154
N-hydroxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 172715872
methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122440128
4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 158058605
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one
CID 166210046
4-(2,6-dimethylbenzoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440211
ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 145134175
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 166236260
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 138573038
8-methoxy-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 166182588

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 145134122) is 4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is COc1cccc(C(C)(C)C(=O)N2CCOc3cc(C(N)=O)ccc3C2)c1.
What is the InChIKey of 4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is ZUWLDPNHKHKGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-21(2,16-5-4-6-17(12-16)26-3)20(25)23-9-10-27-18-11-14(19(22)24)7-8-15(18)13-23/h4-8,11-12H,9-10,13H2,1-3H3,(H2,22,24).
What are the key properties of 4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 145134122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).