methyl N-[1-[2-[5-[10-chloro-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C35H34ClFN6O4S — CID 123245577

About methyl N-[1-[2-[5-[10-chloro-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[10-chloro-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123245577) has the molecular formula C35H34ClFN6O4S and a molecular weight of 689.21 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[10-chloro-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[10-chloro-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123245577
• Molecular Formula: C35H34ClFN6O4S
• Molecular Weight: 689.21 g/mol
• Exact Mass: 688.20
• IUPAC Name: methyl N-[1-[2-[5-[10-chloro-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2nc4c(s2)CCC4)n2c-3cc3cc(Cl)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C35H34ClFN6O4S/c1-17(2)30(41-35(45)46-3)33(44)42-11-5-7-25(42)31-38-16-23(39-31)18-13-21(37)29-26-14-19-12-20(36)9-10-24(19)43(26)34(47-27(29)15-18)32-40-22-6-4-8-28(22)48-32/h9-10,12-17,25,30,34H,4-8,11H2,1-3H3,(H,38,39)(H,41,45)
• InChIKey: NZLDUDXSKXTTNG-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 114.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.21
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[10-chloro-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[10-chloro-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123245577) is methyl N-[1-[2-[5-[10-chloro-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[10-chloro-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[10-chloro-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2nc4c(s2)CCC4)n2c-3cc3cc(Cl)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[10-chloro-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NZLDUDXSKXTTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClFN6O4S/c1-17(2)30(41-35(45)46-3)33(44)42-11-5-7-25(42)31-38-16-23(39-31)18-13-21(37)29-26-14-19-12-20(36)9-10-24(19)43(26)34(47-27(29)15-18)32-40-22-6-4-8-28(22)48-32/h9-10,12-17,25,30,34H,4-8,11H2,1-3H3,(H,38,39)(H,41,45).

What are the key properties of methyl N-[1-[2-[5-[10-chloro-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[10-chloro-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 689.21 g/mol, XLogP of 7.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[10-chloro-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123245577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).