methyl N-[1-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[4-(4-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl-(2-fluoropropyl)amino]-3-methylbutan-2-yl]carbamate

C59H65F2N9O3 — CID 123841929

About methyl N-[1-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[4-(4-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl-(2-fluoropropyl)amino]-3-methylbutan-2-yl]carbamate

methyl N-[1-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[4-(4-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl-(2-fluoropropyl)amino]-3-methylbutan-2-yl]carbamate (PubChem CID 123841929) has the molecular formula C59H65F2N9O3 and a molecular weight of 986.22 g/mol. Its IUPAC name is methyl N-[1-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[4-(4-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl-(2-fluoropropyl)amino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[4-(4-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl-(2-fluoropropyl)amino]-3-methylbutan-2-yl]carbamate
• PubChem CID: 123841929
• Molecular Formula: C59H65F2N9O3
• Molecular Weight: 986.22 g/mol
• Exact Mass: 985.52
• IUPAC Name: methyl N-[1-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[4-(4-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl-(2-fluoropropyl)amino]-3-methylbutan-2-yl]carbamate
• SMILES: COC(=O)NC(CN(Cc1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)Oc3cc(-c4cnc(C5CCCN5CC(N)C(C)C)[nH]4)cc(F)c3-2)[nH]1)CC(C)F)C(C)C
• InChI: InChI=1S/C59H65F2N9O3/c1-35(2)47(62)32-69-24-10-13-52(69)57-64-30-49(66-57)44-26-46(61)56-53-27-45-25-43(48-29-63-55(65-48)34-68(31-37(5)60)33-50(36(3)4)67-59(71)72-6)22-23-51(45)70(53)58(73-54(56)28-44)42-20-18-41(19-21-42)40-16-14-39(15-17-40)38-11-8-7-9-12-38/h7-9,11-12,14-23,25-30,35-37,47,50,52,58H,10,13,24,31-34,62H2,1-6H3,(H,63,65)(H,64,66)(H,67,71)
• InChIKey: LDVHXNKXYRXMGF-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 142.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.22
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[4-(4-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl-(2-fluoropropyl)amino]-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[4-(4-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl-(2-fluoropropyl)amino]-3-methylbutan-2-yl]carbamate (CID 123841929) is methyl N-[1-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[4-(4-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl-(2-fluoropropyl)amino]-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[4-(4-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl-(2-fluoropropyl)amino]-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[4-(4-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl-(2-fluoropropyl)amino]-3-methylbutan-2-yl]carbamate is COC(=O)NC(CN(Cc1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)Oc3cc(-c4cnc(C5CCCN5CC(N)C(C)C)[nH]4)cc(F)c3-2)[nH]1)CC(C)F)C(C)C.

What is the InChIKey of methyl N-[1-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[4-(4-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl-(2-fluoropropyl)amino]-3-methylbutan-2-yl]carbamate?

The InChIKey is LDVHXNKXYRXMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H65F2N9O3/c1-35(2)47(62)32-69-24-10-13-52(69)57-64-30-49(66-57)44-26-46(61)56-53-27-45-25-43(48-29-63-55(65-48)34-68(31-37(5)60)33-50(36(3)4)67-59(71)72-6)22-23-51(45)70(53)58(73-54(56)28-44)42-20-18-41(19-21-42)40-16-14-39(15-17-40)38-11-8-7-9-12-38/h7-9,11-12,14-23,25-30,35-37,47,50,52,58H,10,13,24,31-34,62H2,1-6H3,(H,63,65)(H,64,66)(H,67,71).

What are the key properties of methyl N-[1-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[4-(4-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl-(2-fluoropropyl)amino]-3-methylbutan-2-yl]carbamate?

methyl N-[1-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[4-(4-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl-(2-fluoropropyl)amino]-3-methylbutan-2-yl]carbamate has a molecular weight of 986.22 g/mol, XLogP of 12.16, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[4-(4-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl-(2-fluoropropyl)amino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 123841929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).