(1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol

C30H27ClF2N6O2 — CID 167697557

IUPAC(1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
SMILESO[C@@H]1C[C@H]2C[C@@H]1CN(c1nc(OCCn3ccnc3CF)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2
InChIInChI=1S/C30H27ClF2N6O2/c31-22-6-2-4-18-3-1-5-20(25(18)22)27-26(33)28-21(14-35-27)29(39-15-17-11-19(16-39)23(40)12-17)37-30(36-28)41-10-9-38-8-7-34-24(38)13-32/h1-8,14,17,19,23,40H,9-13,15-16H2/t17-,19-,23-/m1/s1
InChIKeyXWUOUXVPTCNFKP-LYHRCORUSA-N
MW577.04 g/mol
LogP5.59
Rot. Bonds7

About (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol

(1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol (PubChem CID 167697557) has the molecular formula C30H27ClF2N6O2 and a molecular weight of 577.04 g/mol. Its IUPAC name is (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol.

Molecular Properties

Compound Name(1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
PubChem CID167697557
Molecular FormulaC30H27ClF2N6O2
Molecular Weight577.04 g/mol
Exact Mass576.19
IUPAC Name(1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
SMILESO[C@@H]1C[C@H]2C[C@@H]1CN(c1nc(OCCn3ccnc3CF)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2
InChIInChI=1S/C30H27ClF2N6O2/c31-22-6-2-4-18-3-1-5-20(25(18)22)27-26(33)28-21(14-35-27)29(39-15-17-11-19(16-39)23(40)12-17)37-30(36-28)41-10-9-38-8-7-34-24(38)13-32/h1-8,14,17,19,23,40H,9-13,15-16H2/t17-,19-,23-/m1/s1
InChIKeyXWUOUXVPTCNFKP-LYHRCORUSA-N
XLogP5.59
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.04
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?
The IUPAC name of (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol (CID 167697557) is (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol.
What is the SMILES notation for (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?
The canonical SMILES for (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol is O[C@@H]1C[C@H]2C[C@@H]1CN(c1nc(OCCn3ccnc3CF)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2.
What is the InChIKey of (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?
The InChIKey is XWUOUXVPTCNFKP-LYHRCORUSA-N. The full InChI is InChI=1S/C30H27ClF2N6O2/c31-22-6-2-4-18-3-1-5-20(25(18)22)27-26(33)28-21(14-35-27)29(39-15-17-11-19(16-39)23(40)12-17)37-30(36-28)41-10-9-38-8-7-34-24(38)13-32/h1-8,14,17,19,23,40H,9-13,15-16H2/t17-,19-,23-/m1/s1.
What are the key properties of (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?
(1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol has a molecular weight of 577.04 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[2-[2-(fluoromethyl)imidazol-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 167697557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).