[1-[2-[5-[1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid

C52H66FN9O8 — CID 123246583

About [1-[2-[5-[1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid

[1-[2-[5-[1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid (PubChem CID 123246583) has the molecular formula C52H66FN9O8 and a molecular weight of 964.15 g/mol. Its IUPAC name is [1-[2-[5-[1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[5-[1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid
• PubChem CID: 123246583
• Molecular Formula: C52H66FN9O8
• Molecular Weight: 964.15 g/mol
• Exact Mass: 963.50
• IUPAC Name: [1-[2-[5-[1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid
• SMILES: COCCCOC1=CC(C2Oc3cc(-c4cnc(C5CCCN5C(O)C(NC(=O)OC)C(C)C)[nH]4)cc(F)c3-c3cc4cc(-c5cnc(C6CCCN6CC(NC(=O)O)C(C)C)[nH]5)ccc4n32)CC=C1
• InChI: InChI=1S/C52H66FN9O8/c1-29(2)39(58-51(64)65)28-60-17-8-13-41(60)47-54-26-37(56-47)31-15-16-40-34(21-31)24-43-45-36(53)23-33(25-44(45)70-50(62(40)43)32-11-7-12-35(22-32)69-20-10-19-67-5)38-27-55-48(57-38)42-14-9-18-61(42)49(63)46(30(3)4)59-52(66)68-6/h7,12,15-16,21-27,29-30,32,39,41-42,46,49-50,58,63H,8-11,13-14,17-20,28H2,1-6H3,(H,54,56)(H,55,57)(H,59,66)(H,64,65)
• InChIKey: BEAVIMDACJYBNQ-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 204.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	964.15
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid?

The IUPAC name of [1-[2-[5-[1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid (CID 123246583) is [1-[2-[5-[1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[2-[5-[1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid?

The canonical SMILES for [1-[2-[5-[1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid is COCCCOC1=CC(C2Oc3cc(-c4cnc(C5CCCN5C(O)C(NC(=O)OC)C(C)C)[nH]4)cc(F)c3-c3cc4cc(-c5cnc(C6CCCN6CC(NC(=O)O)C(C)C)[nH]5)ccc4n32)CC=C1.

What is the InChIKey of [1-[2-[5-[1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid?

The InChIKey is BEAVIMDACJYBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66FN9O8/c1-29(2)39(58-51(64)65)28-60-17-8-13-41(60)47-54-26-37(56-47)31-15-16-40-34(21-31)24-43-45-36(53)23-33(25-44(45)70-50(62(40)43)32-11-7-12-35(22-32)69-20-10-19-67-5)38-27-55-48(57-38)42-14-9-18-61(42)49(63)46(30(3)4)59-52(66)68-6/h7,12,15-16,21-27,29-30,32,39,41-42,46,49-50,58,63H,8-11,13-14,17-20,28H2,1-6H3,(H,54,56)(H,55,57)(H,59,66)(H,64,65).

What are the key properties of [1-[2-[5-[1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid?

[1-[2-[5-[1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid has a molecular weight of 964.15 g/mol, XLogP of 8.90, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[5-[1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid is sourced from PubChem (CID 123246583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).