4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid

C29H28N2O5 — CID 58577951

IUPAC4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C29H28N2O5/c32-27(21-10-12-22(13-11-21)28(33)34)20-8-6-19(7-9-20)23-14-15-25-26(18-23)36-17-16-31(25)29(35)30-24-4-2-1-3-5-24/h1-9,14-15,18,21-22H,10-13,16-17H2,(H,30,35)(H,33,34)
InChIKeyFTWDHBNNJTWRPE-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.86
Rot. Bonds5

About 4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid

4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid (PubChem CID 58577951) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid
PubChem CID58577951
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C29H28N2O5/c32-27(21-10-12-22(13-11-21)28(33)34)20-8-6-19(7-9-20)23-14-15-25-26(18-23)36-17-16-31(25)29(35)30-24-4-2-1-3-5-24/h1-9,14-15,18,21-22H,10-13,16-17H2,(H,30,35)(H,33,34)
InChIKeyFTWDHBNNJTWRPE-UHFFFAOYSA-N
XLogP5.86
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064355
7-phenyl-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 70854130
7-[5-(4-acetylcyclohexyl)oxy-2-pyridinyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 58577832
7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 58064521
2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064434
7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 70854032
N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]cyclopropanecarboxamide
CID 31921302
6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-N-phenyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
CID 58346084
7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 91470848
1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 58577850
4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 70853769
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-phenylphenyl)acetamide
CID 26044080

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid (CID 58577951) is 4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1.
What is the InChIKey of 4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid?
The InChIKey is FTWDHBNNJTWRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c32-27(21-10-12-22(13-11-21)28(33)34)20-8-6-19(7-9-20)23-14-15-25-26(18-23)36-17-16-31(25)29(35)30-24-4-2-1-3-5-24/h1-9,14-15,18,21-22H,10-13,16-17H2,(H,30,35)(H,33,34).
What are the key properties of 4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid?
4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid has a molecular weight of 484.55 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58577951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).