[1-[2-[5-[6-(3-butoxy-6-methylcyclohexa-2,4-dien-1-yl)-1-fluoro-10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C54H67F2N9O8 — CID 123141489

About [1-[2-[5-[6-(3-butoxy-6-methylcyclohexa-2,4-dien-1-yl)-1-fluoro-10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[2-[5-[6-(3-butoxy-6-methylcyclohexa-2,4-dien-1-yl)-1-fluoro-10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 123141489) has the molecular formula C54H67F2N9O8 and a molecular weight of 1008.18 g/mol. Its IUPAC name is [1-[2-[5-[6-(3-butoxy-6-methylcyclohexa-2,4-dien-1-yl)-1-fluoro-10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[5-[6-(3-butoxy-6-methylcyclohexa-2,4-dien-1-yl)-1-fluoro-10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 123141489
• Molecular Formula: C54H67F2N9O8
• Molecular Weight: 1008.18 g/mol
• Exact Mass: 1007.51
• IUPAC Name: [1-[2-[5-[6-(3-butoxy-6-methylcyclohexa-2,4-dien-1-yl)-1-fluoro-10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CCCCOC1=CC(C2OC3=C(c4cc5cc(-c6cnc(C7CC(F)CN7C(=O)C(NC(=O)OC)C(C)C)[nH]6)ccc5n42)C(F)CC(c2cnc(C4CC(C)CN4C(=O)C(NC(=O)O)C(C)C)[nH]2)=C3)C(C)C=C1
• InChI: InChI=1S/C54H67F2N9O8/c1-9-10-15-72-35-13-11-30(7)36(22-35)52-65-40-14-12-31(38-23-57-49(59-38)43-21-34(55)26-64(43)51(67)47(28(4)5)62-54(70)71-8)17-33(40)19-41(65)45-37(56)18-32(20-44(45)73-52)39-24-58-48(60-39)42-16-29(6)25-63(42)50(66)46(27(2)3)61-53(68)69/h11-14,17,19-20,22-24,27-30,34,36-37,42-43,46-47,52,61H,9-10,15-16,18,21,25-26H2,1-8H3,(H,57,59)(H,58,60)(H,62,70)(H,68,69)
• InChIKey: DKMXYQSZXQIAKY-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 209.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.18
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[5-[6-(3-butoxy-6-methylcyclohexa-2,4-dien-1-yl)-1-fluoro-10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[2-[5-[6-(3-butoxy-6-methylcyclohexa-2,4-dien-1-yl)-1-fluoro-10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 123141489) is [1-[2-[5-[6-(3-butoxy-6-methylcyclohexa-2,4-dien-1-yl)-1-fluoro-10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[2-[5-[6-(3-butoxy-6-methylcyclohexa-2,4-dien-1-yl)-1-fluoro-10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[2-[5-[6-(3-butoxy-6-methylcyclohexa-2,4-dien-1-yl)-1-fluoro-10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CCCCOC1=CC(C2OC3=C(c4cc5cc(-c6cnc(C7CC(F)CN7C(=O)C(NC(=O)OC)C(C)C)[nH]6)ccc5n42)C(F)CC(c2cnc(C4CC(C)CN4C(=O)C(NC(=O)O)C(C)C)[nH]2)=C3)C(C)C=C1.

What is the InChIKey of [1-[2-[5-[6-(3-butoxy-6-methylcyclohexa-2,4-dien-1-yl)-1-fluoro-10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is DKMXYQSZXQIAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67F2N9O8/c1-9-10-15-72-35-13-11-30(7)36(22-35)52-65-40-14-12-31(38-23-57-49(59-38)43-21-34(55)26-64(43)51(67)47(28(4)5)62-54(70)71-8)17-33(40)19-41(65)45-37(56)18-32(20-44(45)73-52)39-24-58-48(60-39)42-16-29(6)25-63(42)50(66)46(27(2)3)61-53(68)69/h11-14,17,19-20,22-24,27-30,34,36-37,42-43,46-47,52,61H,9-10,15-16,18,21,25-26H2,1-8H3,(H,57,59)(H,58,60)(H,62,70)(H,68,69).

What are the key properties of [1-[2-[5-[6-(3-butoxy-6-methylcyclohexa-2,4-dien-1-yl)-1-fluoro-10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[1-[2-[5-[6-(3-butoxy-6-methylcyclohexa-2,4-dien-1-yl)-1-fluoro-10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 1008.18 g/mol, XLogP of 9.54, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[5-[6-(3-butoxy-6-methylcyclohexa-2,4-dien-1-yl)-1-fluoro-10-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 123141489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).