4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid

C17H21BrN2O4 — CID 122024036

IUPAC4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCOc3ccc(Br)cc3C2)CC1
InChIInChI=1S/C17H21BrN2O4/c18-13-3-6-15-12(9-13)10-20(7-8-24-15)17(23)19-14-4-1-11(2-5-14)16(21)22/h3,6,9,11,14H,1-2,4-5,7-8,10H2,(H,19,23)(H,21,22)
InChIKeyCVDVGEVWADPLGH-UHFFFAOYSA-N
MW397.27 g/mol
LogP3.00
Rot. Bonds2

About 4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122024036) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is 4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID122024036
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCOc3ccc(Br)cc3C2)CC1
InChIInChI=1S/C17H21BrN2O4/c18-13-3-6-15-12(9-13)10-20(7-8-24-15)17(23)19-14-4-1-11(2-5-14)16(21)22/h3,6,9,11,14H,1-2,4-5,7-8,10H2,(H,19,23)(H,21,22)
InChIKeyCVDVGEVWADPLGH-UHFFFAOYSA-N
XLogP3.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 122238839
N-cyclopentyl-7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91912129
7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122140066
4-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonylamino)cyclohexane-1-carboxylic acid
CID 122024905
7-methyl-N-(5-methyloxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 128917408
4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122023780
4-[(2-thiophen-2-ylmorpholine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024352
N-cyclopropyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
CID 110616138
4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 60808546
3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103550512
4-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 81204653
4-[(5-bromo-7-fluoro-2,3-dihydroindole-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024200

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 122024036) is 4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CCOc3ccc(Br)cc3C2)CC1.
What is the InChIKey of 4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is CVDVGEVWADPLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c18-13-3-6-15-12(9-13)10-20(7-8-24-15)17(23)19-14-4-1-11(2-5-14)16(21)22/h3,6,9,11,14H,1-2,4-5,7-8,10H2,(H,19,23)(H,21,22).
What are the key properties of 4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 397.27 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).