[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[3-(4-fluoroimidazol-1-yl)propyl]indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid

C32H34F2N8O3 — CID 170338378

About [(2S)-1-[2-[1-(cyclopropylmethyl)-7-[3-(4-fluoroimidazol-1-yl)propyl]indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid

[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[3-(4-fluoroimidazol-1-yl)propyl]indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid (PubChem CID 170338378) has the molecular formula C32H34F2N8O3 and a molecular weight of 616.67 g/mol. Its IUPAC name is [(2S)-1-[2-[1-(cyclopropylmethyl)-7-[3-(4-fluoroimidazol-1-yl)propyl]indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2-[1-(cyclopropylmethyl)-7-[3-(4-fluoroimidazol-1-yl)propyl]indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid
• PubChem CID: 170338378
• Molecular Formula: C32H34F2N8O3
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.27
• IUPAC Name: [(2S)-1-[2-[1-(cyclopropylmethyl)-7-[3-(4-fluoroimidazol-1-yl)propyl]indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid
• SMILES: Cn1c(-c2cc3cccc(CCCn4cnc(F)c4)c3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@@H](CF)NC(=O)O)C3=O
• InChI: InChI=1S/C32H34F2N8O3/c1-39-29-25(13-23-24(37-29)9-11-41(31(23)43)16-22(14-33)36-32(44)45)38-30(39)26-12-21-5-2-4-20(28(21)42(26)15-19-7-8-19)6-3-10-40-17-27(34)35-18-40/h2,4-5,12-13,17-19,22,36H,3,6-11,14-16H2,1H3,(H,44,45)/t22-/m1/s1
• InChIKey: VBTIXEHEQBOWOX-JOCHJYFZSA-N
• XLogP: 4.57
• TPSA: 123.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[1-(cyclopropylmethyl)-7-[3-(4-fluoroimidazol-1-yl)propyl]indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[2-[1-(cyclopropylmethyl)-7-[3-(4-fluoroimidazol-1-yl)propyl]indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid (CID 170338378) is [(2S)-1-[2-[1-(cyclopropylmethyl)-7-[3-(4-fluoroimidazol-1-yl)propyl]indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[2-[1-(cyclopropylmethyl)-7-[3-(4-fluoroimidazol-1-yl)propyl]indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[2-[1-(cyclopropylmethyl)-7-[3-(4-fluoroimidazol-1-yl)propyl]indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid is Cn1c(-c2cc3cccc(CCCn4cnc(F)c4)c3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@@H](CF)NC(=O)O)C3=O.

What is the InChIKey of [(2S)-1-[2-[1-(cyclopropylmethyl)-7-[3-(4-fluoroimidazol-1-yl)propyl]indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid?

The InChIKey is VBTIXEHEQBOWOX-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H34F2N8O3/c1-39-29-25(13-23-24(37-29)9-11-41(31(23)43)16-22(14-33)36-32(44)45)38-30(39)26-12-21-5-2-4-20(28(21)42(26)15-19-7-8-19)6-3-10-40-17-27(34)35-18-40/h2,4-5,12-13,17-19,22,36H,3,6-11,14-16H2,1H3,(H,44,45)/t22-/m1/s1.

What are the key properties of [(2S)-1-[2-[1-(cyclopropylmethyl)-7-[3-(4-fluoroimidazol-1-yl)propyl]indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid?

[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[3-(4-fluoroimidazol-1-yl)propyl]indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid has a molecular weight of 616.67 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[1-(cyclopropylmethyl)-7-[3-(4-fluoroimidazol-1-yl)propyl]indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid is sourced from PubChem (CID 170338378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).