tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate

C36H42F2N8O4 — CID 170604390

About tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate (PubChem CID 170604390) has the molecular formula C36H42F2N8O4 and a molecular weight of 688.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate
• PubChem CID: 170604390
• Molecular Formula: C36H42F2N8O4
• Molecular Weight: 688.78 g/mol
• Exact Mass: 688.33
• IUPAC Name: tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate
• SMILES: CC(C(F)Oc1cccc2cc(-c3nc4cc5c(nc4n3C)CCN(C[C@@H](CF)NC(=O)OC(C)(C)C)C5=O)n(CC3CC3)c12)n1ccnc1
• InChI: InChI=1S/C36H42F2N8O4/c1-21(45-14-12-39-20-45)31(38)49-29-8-6-7-23-15-28(46(30(23)29)18-22-9-10-22)33-42-27-16-25-26(41-32(27)43(33)5)11-13-44(34(25)47)19-24(17-37)40-35(48)50-36(2,3)4/h6-8,12,14-16,20-22,24,31H,9-11,13,17-19H2,1-5H3,(H,40,48)/t21?,24-,31?/m1/s1
• InChIKey: IKHPLWQJIVIIIP-OVLUSXNVSA-N
• XLogP: 5.99
• TPSA: 121.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.78
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate (CID 170604390) is tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate is CC(C(F)Oc1cccc2cc(-c3nc4cc5c(nc4n3C)CCN(C[C@@H](CF)NC(=O)OC(C)(C)C)C5=O)n(CC3CC3)c12)n1ccnc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate?

The InChIKey is IKHPLWQJIVIIIP-OVLUSXNVSA-N. The full InChI is InChI=1S/C36H42F2N8O4/c1-21(45-14-12-39-20-45)31(38)49-29-8-6-7-23-15-28(46(30(23)29)18-22-9-10-22)33-42-27-16-25-26(41-32(27)43(33)5)11-13-44(34(25)47)19-24(17-37)40-35(48)50-36(2,3)4/h6-8,12,14-16,20-22,24,31H,9-11,13,17-19H2,1-5H3,(H,40,48)/t21?,24-,31?/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate has a molecular weight of 688.78 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate is sourced from PubChem (CID 170604390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).