methyl N-[1-[3-[5-[6-[(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)methyl]-10-[2-[4-fluoro-1-(2-propan-2-ylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2,6-diazabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H63F2N9O6 — CID 123280226

About methyl N-[1-[3-[5-[6-[(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)methyl]-10-[2-[4-fluoro-1-(2-propan-2-ylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2,6-diazabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[3-[5-[6-[(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)methyl]-10-[2-[4-fluoro-1-(2-propan-2-ylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2,6-diazabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123280226) has the molecular formula C52H63F2N9O6 and a molecular weight of 948.13 g/mol. Its IUPAC name is methyl N-[1-[3-[5-[6-[(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)methyl]-10-[2-[4-fluoro-1-(2-propan-2-ylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2,6-diazabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[3-[5-[6-[(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)methyl]-10-[2-[4-fluoro-1-(2-propan-2-ylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2,6-diazabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123280226
• Molecular Formula: C52H63F2N9O6
• Molecular Weight: 948.13 g/mol
• Exact Mass: 947.49
• IUPAC Name: methyl N-[1-[3-[5-[6-[(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)methyl]-10-[2-[4-fluoro-1-(2-propan-2-ylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2,6-diazabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(C(=O)N1CC(F)CC1c1ncc(-c2ccc3c(c2)cc2n3C(CC3C=C(OC)C=C(F)C3)OC3=C2CCC(c2cnc(C4CC5NC5N4C(=O)C(NC(=O)OC)C(C)C)[nH]2)=C3)[nH]1)C(C)C
• InChI: InChI=1S/C52H63F2N9O6/c1-8-9-35(26(2)3)50(64)61-25-33(54)21-42(61)47-55-23-38(57-47)29-11-13-40-31(17-29)18-41-36-12-10-30(19-44(36)69-45(62(40)41)16-28-14-32(53)20-34(15-28)67-6)39-24-56-48(58-39)43-22-37-49(59-37)63(43)51(65)46(27(4)5)60-52(66)68-7/h11,13,15,17-20,23-24,26-28,33,35,37,42-43,45-46,49,59H,8-10,12,14,16,21-22,25H2,1-7H3,(H,55,57)(H,56,58)(H,60,66)
• InChIKey: UYOGTRLZOPYYGX-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 181.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.13
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[5-[6-[(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)methyl]-10-[2-[4-fluoro-1-(2-propan-2-ylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2,6-diazabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[3-[5-[6-[(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)methyl]-10-[2-[4-fluoro-1-(2-propan-2-ylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2,6-diazabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123280226) is methyl N-[1-[3-[5-[6-[(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)methyl]-10-[2-[4-fluoro-1-(2-propan-2-ylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2,6-diazabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[3-[5-[6-[(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)methyl]-10-[2-[4-fluoro-1-(2-propan-2-ylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2,6-diazabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[3-[5-[6-[(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)methyl]-10-[2-[4-fluoro-1-(2-propan-2-ylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2,6-diazabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCC(C(=O)N1CC(F)CC1c1ncc(-c2ccc3c(c2)cc2n3C(CC3C=C(OC)C=C(F)C3)OC3=C2CCC(c2cnc(C4CC5NC5N4C(=O)C(NC(=O)OC)C(C)C)[nH]2)=C3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[3-[5-[6-[(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)methyl]-10-[2-[4-fluoro-1-(2-propan-2-ylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2,6-diazabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UYOGTRLZOPYYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63F2N9O6/c1-8-9-35(26(2)3)50(64)61-25-33(54)21-42(61)47-55-23-38(57-47)29-11-13-40-31(17-29)18-41-36-12-10-30(19-44(36)69-45(62(40)41)16-28-14-32(53)20-34(15-28)67-6)39-24-56-48(58-39)43-22-37-49(59-37)63(43)51(65)46(27(4)5)60-52(66)68-7/h11,13,15,17-20,23-24,26-28,33,35,37,42-43,45-46,49,59H,8-10,12,14,16,21-22,25H2,1-7H3,(H,55,57)(H,56,58)(H,60,66).

What are the key properties of methyl N-[1-[3-[5-[6-[(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)methyl]-10-[2-[4-fluoro-1-(2-propan-2-ylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2,6-diazabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[3-[5-[6-[(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)methyl]-10-[2-[4-fluoro-1-(2-propan-2-ylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2,6-diazabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 948.13 g/mol, XLogP of 9.30, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[3-[5-[6-[(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)methyl]-10-[2-[4-fluoro-1-(2-propan-2-ylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2,6-diazabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123280226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).