3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol

C33H34F3N5O3 — CID 167468843

IUPAC3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC6CC6(O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H34F3N5O3/c1-2-22-25(35)5-4-18-10-21(42)11-23(26(18)22)28-27(36)29-24(14-37-28)30(40-9-6-19-12-33(19,43)16-40)39-31(38-29)44-17-32-7-3-8-41(32)15-20(34)13-32/h4-5,10-11,14,19-20,42-43H,2-3,6-9,12-13,15-17H2,1H3/t19?,20-,32+,33?/m1/s1
InChIKeyHKZZEDUUDCIOJK-UPFHJLICSA-N
MW605.66 g/mol
LogP5.31
Rot. Bonds6

About 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol

3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol (PubChem CID 167468843) has the molecular formula C33H34F3N5O3 and a molecular weight of 605.66 g/mol. Its IUPAC name is 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol.

Molecular Properties

Compound Name3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol
PubChem CID167468843
Molecular FormulaC33H34F3N5O3
Molecular Weight605.66 g/mol
Exact Mass605.26
IUPAC Name3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC6CC6(O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H34F3N5O3/c1-2-22-25(35)5-4-18-10-21(42)11-23(26(18)22)28-27(36)29-24(14-37-28)30(40-9-6-19-12-33(19,43)16-40)39-31(38-29)44-17-32-7-3-8-41(32)15-20(34)13-32/h4-5,10-11,14,19-20,42-43H,2-3,6-9,12-13,15-17H2,1H3/t19?,20-,32+,33?/m1/s1
InChIKeyHKZZEDUUDCIOJK-UPFHJLICSA-N
XLogP5.31
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol?
The IUPAC name of 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol (CID 167468843) is 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol.
What is the SMILES notation for 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol?
The canonical SMILES for 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC6CC6(O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol?
The InChIKey is HKZZEDUUDCIOJK-UPFHJLICSA-N. The full InChI is InChI=1S/C33H34F3N5O3/c1-2-22-25(35)5-4-18-10-21(42)11-23(26(18)22)28-27(36)29-24(14-37-28)30(40-9-6-19-12-33(19,43)16-40)39-31(38-29)44-17-32-7-3-8-41(32)15-20(34)13-32/h4-5,10-11,14,19-20,42-43H,2-3,6-9,12-13,15-17H2,1H3/t19?,20-,32+,33?/m1/s1.
What are the key properties of 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol?
3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol has a molecular weight of 605.66 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-1-ol is sourced from PubChem (CID 167468843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).