4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C30H31FN6O3 — CID 168679302

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCCN4C[C@@H]5C[C@H]4CO5)nc3c2F)c2ccccc2c1
InChIInChI=1S/C30H31FN6O3/c31-26-27(24-11-21(38)9-17-3-1-2-4-23(17)24)32-12-25-28(26)34-30(39-8-7-36-15-22-10-20(36)16-40-22)35-29(25)37-13-18-5-6-19(14-37)33-18/h1-4,9,11-12,18-20,22,33,38H,5-8,10,13-16H2/t18?,19?,20-,22-/m0/s1
InChIKeyOQUSFGODZLOBKA-IRIHCNEDSA-N
MW542.62 g/mol
LogP3.48
Rot. Bonds6

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 168679302) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID168679302
Molecular FormulaC30H31FN6O3
Molecular Weight542.62 g/mol
Exact Mass542.24
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCCN4C[C@@H]5C[C@H]4CO5)nc3c2F)c2ccccc2c1
InChIInChI=1S/C30H31FN6O3/c31-26-27(24-11-21(38)9-17-3-1-2-4-23(17)24)32-12-25-28(26)34-30(39-8-7-36-15-22-10-20(36)16-40-22)35-29(25)37-13-18-5-6-19(14-37)33-18/h1-4,9,11-12,18-20,22,33,38H,5-8,10,13-16H2/t18?,19?,20-,22-/m0/s1
InChIKeyOQUSFGODZLOBKA-IRIHCNEDSA-N
XLogP3.48
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 168679302) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCCN4C[C@@H]5C[C@H]4CO5)nc3c2F)c2ccccc2c1.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is OQUSFGODZLOBKA-IRIHCNEDSA-N. The full InChI is InChI=1S/C30H31FN6O3/c31-26-27(24-11-21(38)9-17-3-1-2-4-23(17)24)32-12-25-28(26)34-30(39-8-7-36-15-22-10-20(36)16-40-22)35-29(25)37-13-18-5-6-19(14-37)33-18/h1-4,9,11-12,18-20,22,33,38H,5-8,10,13-16H2/t18?,19?,20-,22-/m0/s1.
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 542.62 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 168679302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).