5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol

C36H40F3N5O2 — CID 167191081

IUPAC5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol
SMILESCCC(C)c1c(F)ccc2cc(O)cc(-c3nc4nc(OC[C@@]56CCCN5C[C@H](F)C6)cc(N5CC6CCC(C5)N6)c4cc3F)c12
InChIInChI=1S/C36H40F3N5O2/c1-3-20(2)32-28(38)8-5-21-11-25(45)12-27(33(21)32)34-29(39)13-26-30(43-17-23-6-7-24(18-43)40-23)14-31(41-35(26)42-34)46-19-36-9-4-10-44(36)16-22(37)15-36/h5,8,11-14,20,22-24,40,45H,3-4,6-7,9-10,15-19H2,1-2H3/t20?,22-,23?,24?,36+/m1/s1
InChIKeyDJGMSGYJOXCBRK-PGIHWFDVSA-N
MW631.74 g/mol
LogP6.84
Rot. Bonds7

About 5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol

5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol (PubChem CID 167191081) has the molecular formula C36H40F3N5O2 and a molecular weight of 631.74 g/mol. Its IUPAC name is 5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol
PubChem CID167191081
Molecular FormulaC36H40F3N5O2
Molecular Weight631.74 g/mol
Exact Mass631.31
IUPAC Name5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol
SMILESCCC(C)c1c(F)ccc2cc(O)cc(-c3nc4nc(OC[C@@]56CCCN5C[C@H](F)C6)cc(N5CC6CCC(C5)N6)c4cc3F)c12
InChIInChI=1S/C36H40F3N5O2/c1-3-20(2)32-28(38)8-5-21-11-25(45)12-27(33(21)32)34-29(39)13-26-30(43-17-23-6-7-24(18-43)40-23)14-31(41-35(26)42-34)46-19-36-9-4-10-44(36)16-22(37)15-36/h5,8,11-14,20,22-24,40,45H,3-4,6-7,9-10,15-19H2,1-2H3/t20?,22-,23?,24?,36+/m1/s1
InChIKeyDJGMSGYJOXCBRK-PGIHWFDVSA-N
XLogP6.84
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol with MolForge

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Related Compounds

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 166102711
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 167190806
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol
CID 167241123
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 166102596
4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol
CID 167241099
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170926124
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol
CID 162766559
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 162369732
4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol
CID 167294067
5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170002477
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile
CID 168912427
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol
CID 170362472

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol?
The IUPAC name of 5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol (CID 167191081) is 5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol?
The canonical SMILES for 5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol is CCC(C)c1c(F)ccc2cc(O)cc(-c3nc4nc(OC[C@@]56CCCN5C[C@H](F)C6)cc(N5CC6CCC(C5)N6)c4cc3F)c12.
What is the InChIKey of 5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol?
The InChIKey is DJGMSGYJOXCBRK-PGIHWFDVSA-N. The full InChI is InChI=1S/C36H40F3N5O2/c1-3-20(2)32-28(38)8-5-21-11-25(45)12-27(33(21)32)34-29(39)13-26-30(43-17-23-6-7-24(18-43)40-23)14-31(41-35(26)42-34)46-19-36-9-4-10-44(36)16-22(37)15-36/h5,8,11-14,20,22-24,40,45H,3-4,6-7,9-10,15-19H2,1-2H3/t20?,22-,23?,24?,36+/m1/s1.
What are the key properties of 5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol?
5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol has a molecular weight of 631.74 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-4-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,8-naphthyridin-2-yl]-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 167191081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).