methyl N-[1-[2-[5-[6-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H62F3N9O7 — CID 123320901

About methyl N-[1-[2-[5-[6-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123320901) has the molecular formula C50H62F3N9O7 and a molecular weight of 958.10 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123320901
• Molecular Formula: C50H62F3N9O7
• Molecular Weight: 958.10 g/mol
• Exact Mass: 957.47
• IUPAC Name: methyl N-[1-[2-[5-[6-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCNC(C(C)C)C(O)N1CCCC1c1ncc(C2=CC3=C(c4cc5cc(-c6cnc(C7CCCN7C(=O)C(NC(=O)OC)C(C)C)[nH]6)ccc5n4C(C4C=C(OC(F)F)C=CC4)O3)C(F)C2)[nH]1
• InChI: InChI=1S/C50H62F3N9O7/c1-26(2)42(56-25-66-5)46(63)60-16-8-12-37(60)45-55-24-35(58-45)30-20-33(51)41-39-21-31-18-28(14-15-36(31)62(39)48(69-40(41)22-30)29-10-7-11-32(19-29)68-49(52)53)34-23-54-44(57-34)38-13-9-17-61(38)47(64)43(27(3)4)59-50(65)67-6/h7,11,14-15,18-19,21-24,26-27,29,33,37-38,42-43,46,48-49,56,63H,8-10,12-13,16-17,20,25H2,1-6H3,(H,54,57)(H,55,58)(H,59,65)
• InChIKey: BZPBCHBIZLJRQV-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 184.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.10
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123320901) is methyl N-[1-[2-[5-[6-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCNC(C(C)C)C(O)N1CCCC1c1ncc(C2=CC3=C(c4cc5cc(-c6cnc(C7CCCN7C(=O)C(NC(=O)OC)C(C)C)[nH]6)ccc5n4C(C4C=C(OC(F)F)C=CC4)O3)C(F)C2)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[6-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BZPBCHBIZLJRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62F3N9O7/c1-26(2)42(56-25-66-5)46(63)60-16-8-12-37(60)45-55-24-35(58-45)30-20-33(51)41-39-21-31-18-28(14-15-36(31)62(39)48(69-40(41)22-30)29-10-7-11-32(19-29)68-49(52)53)34-23-54-44(57-34)38-13-9-17-61(38)47(64)43(27(3)4)59-50(65)67-6/h7,11,14-15,18-19,21-24,26-27,29,33,37-38,42-43,46,48-49,56,63H,8-10,12-13,16-17,20,25H2,1-6H3,(H,54,57)(H,55,58)(H,59,65).

What are the key properties of methyl N-[1-[2-[5-[6-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 958.10 g/mol, XLogP of 8.24, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-1-fluoro-3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123320901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).