3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile

C37H40FN5O2 — CID 168742820

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile
SMILESC[C@H](Oc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1CCCN2C1C2CNC1C2)[C@@H]1CCCN1C
InChIInChI=1S/C37H40FN5O2/c1-21(31-12-7-14-42(31)2)45-37-27-11-6-15-43(35-24-18-30(35)40-20-24)36(27)29-17-23(9-5-13-39)32(33(38)34(29)41-37)28-19-25(44)16-22-8-3-4-10-26(22)28/h3-4,8,10,16-17,19,21,24,30-31,35,40,44H,5-7,9,11-12,14-15,18,20H2,1-2H3/t21-,24?,30?,31-,35?/m0/s1
InChIKeyYWVBJHILWIKATN-PEMFLEQMSA-N
MW605.76 g/mol
LogP6.33
Rot. Bonds7

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile (PubChem CID 168742820) has the molecular formula C37H40FN5O2 and a molecular weight of 605.76 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile
PubChem CID168742820
Molecular FormulaC37H40FN5O2
Molecular Weight605.76 g/mol
Exact Mass605.32
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile
SMILESC[C@H](Oc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1CCCN2C1C2CNC1C2)[C@@H]1CCCN1C
InChIInChI=1S/C37H40FN5O2/c1-21(31-12-7-14-42(31)2)45-37-27-11-6-15-43(35-24-18-30(35)40-20-24)36(27)29-17-23(9-5-13-39)32(33(38)34(29)41-37)28-19-25(44)16-22-8-3-4-10-26(22)28/h3-4,8,10,16-17,19,21,24,30-31,35,40,44H,5-7,9,11-12,14-15,18,20H2,1-2H3/t21-,24?,30?,31-,35?/m0/s1
InChIKeyYWVBJHILWIKATN-PEMFLEQMSA-N
XLogP6.33
TPSA84.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile with MolForge

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Related Compounds

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-benzyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 166791285
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 166791220
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 171404660
4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol
CID 168785732
8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
CID 168894400
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-2-(1-ethylpyrazol-3-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
CID 166478530
8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
CID 174257665
8-[2-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
CID 170732140
4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-(3-methylbutyl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile
CID 159255344
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167633928
3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one
CID 167497781
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 168734463

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile?
The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile (CID 168742820) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile.
What is the SMILES notation for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile?
The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile is C[C@H](Oc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1CCCN2C1C2CNC1C2)[C@@H]1CCCN1C.
What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile?
The InChIKey is YWVBJHILWIKATN-PEMFLEQMSA-N. The full InChI is InChI=1S/C37H40FN5O2/c1-21(31-12-7-14-42(31)2)45-37-27-11-6-15-43(35-24-18-30(35)40-20-24)36(27)29-17-23(9-5-13-39)32(33(38)34(29)41-37)28-19-25(44)16-22-8-3-4-10-26(22)28/h3-4,8,10,16-17,19,21,24,30-31,35,40,44H,5-7,9,11-12,14-15,18,20H2,1-2H3/t21-,24?,30?,31-,35?/m0/s1.
What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile?
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile has a molecular weight of 605.76 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile is sourced from PubChem (CID 168742820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).