(2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid

C32H27F3N4O7 — CID 170169051

About (2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid

(2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid (PubChem CID 170169051) has the molecular formula C32H27F3N4O7 and a molecular weight of 636.58 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid.

Molecular Properties

• Compound Name: (2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid
• PubChem CID: 170169051
• Molecular Formula: C32H27F3N4O7
• Molecular Weight: 636.58 g/mol
• Exact Mass: 636.18
• IUPAC Name: (2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid
• SMILES: C[C@H]1C=C[C@]2(CC(CF)=NO2)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)N(Cc3ccc(F)cc3F)C(=O)O)cn12
• InChI: InChI=1S/C32H27F3N4O7/c1-18-9-10-32(12-22(13-33)36-46-32)25-16-37(18)30(42)26-28(45-17-19-5-3-2-4-6-19)27(40)23(15-38(25)26)29(41)39(31(43)44)14-20-7-8-21(34)11-24(20)35/h2-11,15,18,25H,12-14,16-17H2,1H3,(H,43,44)/t18-,25+,32-/m0/s1
• InChIKey: XNFCNLITFHZNTJ-JHILVTAESA-N
• XLogP: 4.47
• TPSA: 130.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.58
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid?

The IUPAC name of (2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid (CID 170169051) is (2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid.

What is the SMILES notation for (2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid?

The canonical SMILES for (2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid is C[C@H]1C=C[C@]2(CC(CF)=NO2)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)N(Cc3ccc(F)cc3F)C(=O)O)cn12.

What is the InChIKey of (2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid?

The InChIKey is XNFCNLITFHZNTJ-JHILVTAESA-N. The full InChI is InChI=1S/C32H27F3N4O7/c1-18-9-10-32(12-22(13-33)36-46-32)25-16-37(18)30(42)26-28(45-17-19-5-3-2-4-6-19)27(40)23(15-38(25)26)29(41)39(31(43)44)14-20-7-8-21(34)11-24(20)35/h2-11,15,18,25H,12-14,16-17H2,1H3,(H,43,44)/t18-,25+,32-/m0/s1.

What are the key properties of (2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid?

(2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid has a molecular weight of 636.58 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid is sourced from PubChem (CID 170169051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).