1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid

C28H26ClFN2O5 — CID 66781850

About 1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid

1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 66781850) has the molecular formula C28H26ClFN2O5 and a molecular weight of 524.98 g/mol. Its IUPAC name is 1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 66781850
• Molecular Formula: C28H26ClFN2O5
• Molecular Weight: 524.98 g/mol
• Exact Mass: 524.15
• IUPAC Name: 1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccc(C2(C(=O)O)CC2)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccc(Cl)cc3O2)cc1F
• InChI: InChI=1S/C28H26ClFN2O5/c1-16-3-4-17(28(9-10-28)27(34)35)11-23(16)31-26(33)21-7-6-19(13-22(21)30)36-15-20-14-32(2)24-8-5-18(29)12-25(24)37-20/h3-8,11-13,20H,9-10,14-15H2,1-2H3,(H,31,33)(H,34,35)/t20-/m0/s1
• InChIKey: XYVLOTPAVUHFKS-FQEVSTJZSA-N
• XLogP: 5.43
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.98
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid (CID 66781850) is 1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid is Cc1ccc(C2(C(=O)O)CC2)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccc(Cl)cc3O2)cc1F.

What is the InChIKey of 1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid?

The InChIKey is XYVLOTPAVUHFKS-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H26ClFN2O5/c1-16-3-4-17(28(9-10-28)27(34)35)11-23(16)31-26(33)21-7-6-19(13-22(21)30)36-15-20-14-32(2)24-8-5-18(29)12-25(24)37-20/h3-8,11-13,20H,9-10,14-15H2,1-2H3,(H,31,33)(H,34,35)/t20-/m0/s1.

What are the key properties of 1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid?

1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 524.98 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66781850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).