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

C37H41FN6O4 — CID 170604283

IUPACtert-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
SMILESCn1c(-c2cc3cccc(OCc4ccccc4)c3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@@H](CF)NC(=O)OC(C)(C)C)C3=O
InChIInChI=1S/C37H41FN6O4/c1-37(2,3)48-36(46)39-26(19-38)21-43-16-15-28-27(35(43)45)18-29-33(40-28)42(4)34(41-29)30-17-25-11-8-12-31(32(25)44(30)20-23-13-14-23)47-22-24-9-6-5-7-10-24/h5-12,17-18,23,26H,13-16,19-22H2,1-4H3,(H,39,46)/t26-/m1/s1
InChIKeyBGMBOTINEJYMLI-AREMUKBSSA-N
MW652.77 g/mol
LogP6.44
Rot. Bonds10

About 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

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 (PubChem CID 170604283) has the molecular formula C37H41FN6O4 and a molecular weight of 652.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170604283
Molecular FormulaC37H41FN6O4
Molecular Weight652.77 g/mol
Exact Mass652.32
IUPAC Nametert-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
SMILESCn1c(-c2cc3cccc(OCc4ccccc4)c3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@@H](CF)NC(=O)OC(C)(C)C)C3=O
InChIInChI=1S/C37H41FN6O4/c1-37(2,3)48-36(46)39-26(19-38)21-43-16-15-28-27(35(43)45)18-29-33(40-28)42(4)34(41-29)30-17-25-11-8-12-31(32(25)44(30)20-23-13-14-23)47-22-24-9-6-5-7-10-24/h5-12,17-18,23,26H,13-16,19-22H2,1-4H3,(H,39,46)/t26-/m1/s1
InChIKeyBGMBOTINEJYMLI-AREMUKBSSA-N
XLogP6.44
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[(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
[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-(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)-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
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-[(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
(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
[(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
[(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
2-[1-(cyclopropylmethyl)-7-(1-fluoropropoxy)indol-2-yl]-7-(3-fluoropropyl)-3-methyl-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one;ethane
CID 170604327

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(-c2cc3cccc(OCc4ccccc4)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-phenylmethoxyindol-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 BGMBOTINEJYMLI-AREMUKBSSA-N. The full InChI is InChI=1S/C37H41FN6O4/c1-37(2,3)48-36(46)39-26(19-38)21-43-16-15-28-27(35(43)45)18-29-33(40-28)42(4)34(41-29)30-17-25-11-8-12-31(32(25)44(30)20-23-13-14-23)47-22-24-9-6-5-7-10-24/h5-12,17-18,23,26H,13-16,19-22H2,1-4H3,(H,39,46)/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 652.77 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 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)-7-phenylmethoxyindol-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 170604283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).