4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide

C29H26F2N4O4 — CID 178013255

About 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide

4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide (PubChem CID 178013255) has the molecular formula C29H26F2N4O4 and a molecular weight of 532.55 g/mol. Its IUPAC name is 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide
• PubChem CID: 178013255
• Molecular Formula: C29H26F2N4O4
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.19
• IUPAC Name: 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2ccc3onc(N)c3c2-c2ccc(C(=O)NCC3(F)CC3)c(OC)c2)c(C)c1
• InChI: InChI=1S/C29H26F2N4O4/c1-15-12-18(34-27(36)16(2)30)5-7-19(15)20-8-9-22-25(26(32)35-39-22)24(20)17-4-6-21(23(13-17)38-3)28(37)33-14-29(31)10-11-29/h4-9,12-13H,2,10-11,14H2,1,3H3,(H2,32,35)(H,33,37)(H,34,36)
• InChIKey: QYDLVXODUGNMRQ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 119.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide?

The IUPAC name of 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide (CID 178013255) is 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide.

What is the SMILES notation for 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide?

The canonical SMILES for 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide is C=C(F)C(=O)Nc1ccc(-c2ccc3onc(N)c3c2-c2ccc(C(=O)NCC3(F)CC3)c(OC)c2)c(C)c1.

What is the InChIKey of 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide?

The InChIKey is QYDLVXODUGNMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O4/c1-15-12-18(34-27(36)16(2)30)5-7-19(15)20-8-9-22-25(26(32)35-39-22)24(20)17-4-6-21(23(13-17)38-3)28(37)33-14-29(31)10-11-29/h4-9,12-13H,2,10-11,14H2,1,3H3,(H2,32,35)(H,33,37)(H,34,36).

What are the key properties of 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide?

4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide has a molecular weight of 532.55 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide is sourced from PubChem (CID 178013255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).