N-[[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide

C41H47FN8O2S — CID 144668663

About N-[[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide

N-[[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide (PubChem CID 144668663) has the molecular formula C41H47FN8O2S and a molecular weight of 734.95 g/mol. Its IUPAC name is N-[[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide.

Molecular Properties

• Compound Name: N-[[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide
• PubChem CID: 144668663
• Molecular Formula: C41H47FN8O2S
• Molecular Weight: 734.95 g/mol
• Exact Mass: 734.35
• IUPAC Name: N-[[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide
• SMILES: CCCN(Cc1ncc(-c2cc(F)c3c(c2)OC(c2ccc(CC)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc32)[nH]1)C(=O)C(NC)C(C)C
• InChI: InChI=1S/C41H47FN8O2S/c1-6-15-49(40(51)38(43-5)23(3)4)22-36-45-20-31(47-36)25-17-28(42)37-33-18-26-16-24(30-21-46-39(48-30)29-9-8-14-44-29)10-12-32(26)50(33)41(52-34(37)19-25)35-13-11-27(7-2)53-35/h10-13,16-21,23,29,38,41,43-44H,6-9,14-15,22H2,1-5H3,(H,45,47)(H,46,48)/t29-,38?,41?/m0/s1
• InChIKey: BMZDVHQRFLTFSZ-HSWHWQOJSA-N
• XLogP: 8.20
• TPSA: 115.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.95
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide?

The IUPAC name of N-[[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide (CID 144668663) is N-[[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide.

What is the SMILES notation for N-[[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide?

The canonical SMILES for N-[[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide is CCCN(Cc1ncc(-c2cc(F)c3c(c2)OC(c2ccc(CC)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc32)[nH]1)C(=O)C(NC)C(C)C.

What is the InChIKey of N-[[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide?

The InChIKey is BMZDVHQRFLTFSZ-HSWHWQOJSA-N. The full InChI is InChI=1S/C41H47FN8O2S/c1-6-15-49(40(51)38(43-5)23(3)4)22-36-45-20-31(47-36)25-17-28(42)37-33-18-26-16-24(30-21-46-39(48-30)29-9-8-14-44-29)10-12-32(26)50(33)41(52-34(37)19-25)35-13-11-27(7-2)53-35/h10-13,16-21,23,29,38,41,43-44H,6-9,14-15,22H2,1-5H3,(H,45,47)(H,46,48)/t29-,38?,41?/m0/s1.

What are the key properties of N-[[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide?

N-[[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide has a molecular weight of 734.95 g/mol, XLogP of 8.20, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide is sourced from PubChem (CID 144668663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).