(3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C21H26N2O4 — CID 138492553

IUPAC(3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC(C)(C)C(=O)N1Cc2ccc(C(=O)NO)cc2OC[C@@H]1C1C=CC=CC1
InChIInChI=1S/C21H26N2O4/c1-21(2,3)20(25)23-12-16-10-9-15(19(24)22-26)11-18(16)27-13-17(23)14-7-5-4-6-8-14/h4-7,9-11,14,17,26H,8,12-13H2,1-3H3,(H,22,24)/t14?,17-/m1/s1
InChIKeyUHDGNLFNDRPLCG-FBMWCMRBSA-N
MW370.45 g/mol
LogP3.07
Rot. Bonds2

About (3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

(3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 138492553) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID138492553
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC(C)(C)C(=O)N1Cc2ccc(C(=O)NO)cc2OC[C@@H]1C1C=CC=CC1
InChIInChI=1S/C21H26N2O4/c1-21(2,3)20(25)23-12-16-10-9-15(19(24)22-26)11-18(16)27-13-17(23)14-7-5-4-6-8-14/h4-7,9-11,14,17,26H,8,12-13H2,1-3H3,(H,22,24)/t14?,17-/m1/s1
InChIKeyUHDGNLFNDRPLCG-FBMWCMRBSA-N
XLogP3.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 138492553) is (3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CC(C)(C)C(=O)N1Cc2ccc(C(=O)NO)cc2OC[C@@H]1C1C=CC=CC1.
What is the InChIKey of (3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is UHDGNLFNDRPLCG-FBMWCMRBSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(2,3)20(25)23-12-16-10-9-15(19(24)22-26)11-18(16)27-13-17(23)14-7-5-4-6-8-14/h4-7,9-11,14,17,26H,8,12-13H2,1-3H3,(H,22,24)/t14?,17-/m1/s1.
What are the key properties of (3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 138492553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).