2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid

C28H29N3O4 — CID 58064474

IUPAC2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(n3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C28H29N3O4/c32-26(33)18-19-6-8-20(9-7-19)21-10-12-22(13-11-21)24-14-15-25-27(30-24)35-17-16-31(25)28(34)29-23-4-2-1-3-5-23/h1-5,10-15,19-20H,6-9,16-18H2,(H,29,34)(H,32,33)
InChIKeySDCUHXDTXXRZJY-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.93
Rot. Bonds5

About 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064474) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064474
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(n3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C28H29N3O4/c32-26(33)18-19-6-8-20(9-7-19)21-10-12-22(13-11-21)24-14-15-25-27(30-24)35-17-16-31(25)28(34)29-23-4-2-1-3-5-23/h1-5,10-15,19-20H,6-9,16-18H2,(H,29,34)(H,32,33)
InChIKeySDCUHXDTXXRZJY-UHFFFAOYSA-N
XLogP5.93
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.93
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
2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064434
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-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064510
2-[4-[4-[1-[[4-(hydroxymethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
CID 58064394
2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064682
5-[4-(4-ethylcyclohexyl)phenyl]-N-phenyl-2,3-dihydroindole-1-carboxamide
CID 58064565
2-[4-[4-[4-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064473
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
2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 46212578
2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064395
2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 141352799

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid (CID 58064474) is 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(n3)OCCN4C(=O)Nc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is SDCUHXDTXXRZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c32-26(33)18-19-6-8-20(9-7-19)21-10-12-22(13-11-21)24-14-15-25-27(30-24)35-17-16-31(25)28(34)29-23-4-2-1-3-5-23/h1-5,10-15,19-20H,6-9,16-18H2,(H,29,34)(H,32,33).
What are the key properties of 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 471.56 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).