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

C33H39F2N7O2 — CID 170604331

IUPAC2-[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
SMILESCC.CC(C(F)Oc1cccc2cc(-c3nc4cc5c(nc4n3C)CCN(CCCF)C5=O)n(CC3CC3)c12)n1ccnc1
InChIInChI=1S/C31H33F2N7O2.C2H6/c1-19(39-14-11-34-18-39)28(33)42-26-6-3-5-21-15-25(40(27(21)26)17-20-7-8-20)30-36-24-16-22-23(35-29(24)37(30)2)9-13-38(31(22)41)12-4-10-32;1-2/h3,5-6,11,14-16,18-20,28H,4,7-10,12-13,17H2,1-2H3;1-2H3
InChIKeyKUFMRSOGESOIEJ-UHFFFAOYSA-N
MW603.72 g/mol
LogP6.52
Rot. Bonds10

About 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

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 (PubChem CID 170604331) has the molecular formula C33H39F2N7O2 and a molecular weight of 603.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170604331
Molecular FormulaC33H39F2N7O2
Molecular Weight603.72 g/mol
Exact Mass603.31
IUPAC Name2-[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
SMILESCC.CC(C(F)Oc1cccc2cc(-c3nc4cc5c(nc4n3C)CCN(CCCF)C5=O)n(CC3CC3)c12)n1ccnc1
InChIInChI=1S/C31H33F2N7O2.C2H6/c1-19(39-14-11-34-18-39)28(33)42-26-6-3-5-21-15-25(40(27(21)26)17-20-7-8-20)30-36-24-16-22-23(35-29(24)37(30)2)9-13-38(31(22)41)12-4-10-32;1-2/h3,5-6,11,14-16,18-20,28H,4,7-10,12-13,17H2,1-2H3;1-2H3
InChIKeyKUFMRSOGESOIEJ-UHFFFAOYSA-N
XLogP6.52
TPSA83.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 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
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
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
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
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-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
[(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
2-[1-(cyclopropylmethyl)-2-[6-(3-fluoropropyl)-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxyethyl N-methylcarbamate
CID 170604115
[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
2-[1-(cyclopropylmethyl)-7-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethoxy]indol-2-yl]-3-methyl-6,7-dihydro-5H-imidazo[4,5-b][1,6]naphthyridin-8-one
CID 170604368
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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(C(F)Oc1cccc2cc(-c3nc4cc5c(nc4n3C)CCN(CCCF)C5=O)n(CC3CC3)c12)n1ccnc1.
What is the InChIKey of 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?
The InChIKey is KUFMRSOGESOIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N7O2.C2H6/c1-19(39-14-11-34-18-39)28(33)42-26-6-3-5-21-15-25(40(27(21)26)17-20-7-8-20)30-36-24-16-22-23(35-29(24)37(30)2)9-13-38(31(22)41)12-4-10-32;1-2/h3,5-6,11,14-16,18-20,28H,4,7-10,12-13,17H2,1-2H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 603.72 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170604331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).