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

C35H40F2N8O4 — CID 170604433

IUPACtert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(2-fluoro-2-imidazol-1-ylethoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate
SMILESCn1c(-c2cc3cccc(OCC(F)n4ccnc4)c3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@@H](CF)NC(=O)OC(C)(C)C)C3=O
InChIInChI=1S/C35H40F2N8O4/c1-35(2,3)49-34(47)39-23(16-36)18-43-12-10-25-24(33(43)46)15-26-31(40-25)42(4)32(41-26)27-14-22-6-5-7-28(30(22)45(27)17-21-8-9-21)48-19-29(37)44-13-11-38-20-44/h5-7,11,13-15,20-21,23,29H,8-10,12,16-19H2,1-4H3,(H,39,47)/t23-,29?/m1/s1
InChIKeyHEYSLKKQPKCCCZ-WIZGVZBGSA-N
MW674.75 g/mol
LogP5.60
Rot. Bonds11

About tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(2-fluoro-2-imidazol-1-ylethoxy)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-(2-fluoro-2-imidazol-1-ylethoxy)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 170604433) has the molecular formula C35H40F2N8O4 and a molecular weight of 674.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(2-fluoro-2-imidazol-1-ylethoxy)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 Nametert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(2-fluoro-2-imidazol-1-ylethoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate
PubChem CID170604433
Molecular FormulaC35H40F2N8O4
Molecular Weight674.75 g/mol
Exact Mass674.31
IUPAC Nametert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(2-fluoro-2-imidazol-1-ylethoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate
SMILESCn1c(-c2cc3cccc(OCC(F)n4ccnc4)c3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@@H](CF)NC(=O)OC(C)(C)C)C3=O
InChIInChI=1S/C35H40F2N8O4/c1-35(2,3)49-34(47)39-23(16-36)18-43-12-10-25-24(33(43)46)15-26-31(40-25)42(4)32(41-26)27-14-22-6-5-7-28(30(22)45(27)17-21-8-9-21)48-19-29(37)44-13-11-38-20-44/h5-7,11,13-15,20-21,23,29H,8-10,12,16-19H2,1-4H3,(H,39,47)/t23-,29?/m1/s1
InChIKeyHEYSLKKQPKCCCZ-WIZGVZBGSA-N
XLogP5.60
TPSA121.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-phenylmethoxyindol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate
CID 170604283
ethyl 2-[1-(cyclopropylmethyl)-2-[7-[(2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-2-yl]indol-7-yl]oxy-2-fluoroacetate
CID 170338414
[2-[1-(cyclopropylmethyl)-2-[7-[(2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-2-yl]indol-7-yl]oxy-1-(1,3-oxazol-5-yl)ethyl] acetate
CID 170338374
tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate
CID 170604270
tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-5-fluoro-7-hydroxyindol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate
CID 170604372
2-[1-(cyclopropylmethyl)-7-(1-fluoro-2-imidazol-1-ylpropoxy)indol-2-yl]-7-(3-fluoropropyl)-3-methyl-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one;ethane
CID 170604331
tert-butyl N-[(2R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]propan-2-yl]carbamate
CID 170604353
(3S)-3-[[1-(cyclopropylmethyl)-2-[6-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxymethyl]morpholine-4-carboxylic acid
CID 170344146
7-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-7-[(5-oxopyrrolidin-3-yl)methoxy]indol-2-yl]-3-methyl-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one
CID 170338329
[1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid
CID 170344353
[(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(2-fluoro-2-imidazol-1-ylethoxy)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-(2-fluoro-2-imidazol-1-ylethoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate (CID 170604433) is tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(2-fluoro-2-imidazol-1-ylethoxy)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-(2-fluoro-2-imidazol-1-ylethoxy)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-(2-fluoro-2-imidazol-1-ylethoxy)indol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate is Cn1c(-c2cc3cccc(OCC(F)n4ccnc4)c3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@@H](CF)NC(=O)OC(C)(C)C)C3=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(2-fluoro-2-imidazol-1-ylethoxy)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 HEYSLKKQPKCCCZ-WIZGVZBGSA-N. The full InChI is InChI=1S/C35H40F2N8O4/c1-35(2,3)49-34(47)39-23(16-36)18-43-12-10-25-24(33(43)46)15-26-31(40-25)42(4)32(41-26)27-14-22-6-5-7-28(30(22)45(27)17-21-8-9-21)48-19-29(37)44-13-11-38-20-44/h5-7,11,13-15,20-21,23,29H,8-10,12,16-19H2,1-4H3,(H,39,47)/t23-,29?/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-(2-fluoro-2-imidazol-1-ylethoxy)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-(2-fluoro-2-imidazol-1-ylethoxy)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 674.75 g/mol, XLogP of 5.60, 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-(2-fluoro-2-imidazol-1-ylethoxy)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 170604433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).