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

C30H34F2N6O4 — CID 170604372

IUPACtert-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
SMILESCn1c(-c2cc3cc(F)cc(O)c3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@@H](CF)NC(=O)OC(C)(C)C)C3=O
InChIInChI=1S/C30H34F2N6O4/c1-30(2,3)42-29(41)33-19(13-31)15-37-8-7-21-20(28(37)40)12-22-26(34-21)36(4)27(35-22)23-10-17-9-18(32)11-24(39)25(17)38(23)14-16-5-6-16/h9-12,16,19,39H,5-8,13-15H2,1-4H3,(H,33,41)/t19-/m1/s1
InChIKeyNQPMMVAEGKEHFD-LJQANCHMSA-N
MW580.64 g/mol
LogP4.71
Rot. Bonds7

About 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

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 (PubChem CID 170604372) has the molecular formula C30H34F2N6O4 and a molecular weight of 580.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170604372
Molecular FormulaC30H34F2N6O4
Molecular Weight580.64 g/mol
Exact Mass580.26
IUPAC Nametert-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
SMILESCn1c(-c2cc3cc(F)cc(O)c3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@@H](CF)NC(=O)OC(C)(C)C)C3=O
InChIInChI=1S/C30H34F2N6O4/c1-30(2,3)42-29(41)33-19(13-31)15-37-8-7-21-20(28(37)40)12-22-26(34-21)36(4)27(35-22)23-10-17-9-18(32)11-24(39)25(17)38(23)14-16-5-6-16/h9-12,16,19,39H,5-8,13-15H2,1-4H3,(H,33,41)/t19-/m1/s1
InChIKeyNQPMMVAEGKEHFD-LJQANCHMSA-N
XLogP4.71
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
[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
[(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid
CID 170338473
[(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
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-[(2R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamate
CID 170603944
tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate
CID 170344191
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(-c2cc3cc(F)cc(O)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)-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?
The InChIKey is NQPMMVAEGKEHFD-LJQANCHMSA-N. The full InChI is InChI=1S/C30H34F2N6O4/c1-30(2,3)42-29(41)33-19(13-31)15-37-8-7-21-20(28(37)40)12-22-26(34-21)36(4)27(35-22)23-10-17-9-18(32)11-24(39)25(17)38(23)14-16-5-6-16/h9-12,16,19,39H,5-8,13-15H2,1-4H3,(H,33,41)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 580.64 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170604372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).