(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H27F3N2O5 — CID 118586781

IUPAC(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)NC(=O)c2ccc(C(F)(F)F)nc2O3)cc1
InChIInChI=1S/C28H27F3N2O5/c1-13-7-9-16(10-8-13)19-15(3)22-21(14(2)20(19)23(26(35)36)38-27(4,5)6)33-24(34)17-11-12-18(28(29,30)31)32-25(17)37-22/h7-12,23H,1-6H3,(H,33,34)(H,35,36)/t23-/m0/s1
InChIKeyXJXCDAPWSJGOOB-QHCPKHFHSA-N
MW528.53 g/mol
LogP6.99
Rot. Bonds4

About (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118586781) has the molecular formula C28H27F3N2O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118586781
Molecular FormulaC28H27F3N2O5
Molecular Weight528.53 g/mol
Exact Mass528.19
IUPAC Name(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)NC(=O)c2ccc(C(F)(F)F)nc2O3)cc1
InChIInChI=1S/C28H27F3N2O5/c1-13-7-9-16(10-8-13)19-15(3)22-21(14(2)20(19)23(26(35)36)38-27(4,5)6)33-24(34)17-11-12-18(28(29,30)31)32-25(17)37-22/h7-12,23H,1-6H3,(H,33,34)(H,35,36)/t23-/m0/s1
InChIKeyXJXCDAPWSJGOOB-QHCPKHFHSA-N
XLogP6.99
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118586781) is (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)NC(=O)c2ccc(C(F)(F)F)nc2O3)cc1.
What is the InChIKey of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is XJXCDAPWSJGOOB-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27F3N2O5/c1-13-7-9-16(10-8-13)19-15(3)22-21(14(2)20(19)23(26(35)36)38-27(4,5)6)33-24(34)17-11-12-18(28(29,30)31)32-25(17)37-22/h7-12,23H,1-6H3,(H,33,34)(H,35,36)/t23-/m0/s1.
What are the key properties of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 528.53 g/mol, XLogP of 6.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118586781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).