2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

C30H32N2O4 — CID 90644592

IUPAC2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESC[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)cc2O1
InChIInChI=1S/C30H32N2O4/c1-20-19-32(30(35)31-26-5-3-2-4-6-26)27-16-15-25(18-28(27)36-20)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20-,21?,22?/m1/s1
InChIKeyNJUONLYAPKDMEZ-ITAUSPCMSA-N
MW484.60 g/mol
LogP6.92
Rot. Bonds5

About 2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 90644592) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID90644592
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESC[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)cc2O1
InChIInChI=1S/C30H32N2O4/c1-20-19-32(30(35)31-26-5-3-2-4-6-26)27-16-15-25(18-28(27)36-20)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20-,21?,22?/m1/s1
InChIKeyNJUONLYAPKDMEZ-ITAUSPCMSA-N
XLogP6.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (CID 90644592) is 2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is C[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)cc2O1.
What is the InChIKey of 2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is NJUONLYAPKDMEZ-ITAUSPCMSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-20-19-32(30(35)31-26-5-3-2-4-6-26)27-16-15-25(18-28(27)36-20)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20-,21?,22?/m1/s1.
What are the key properties of 2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 484.60 g/mol, XLogP of 6.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 90644592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).