4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C34H37F2N5O2 — CID 170945731

IUPAC4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ccc4c(N5C[C@@H]6CC[C@H]5CN6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3)c12
InChIInChI=1S/C34H37F2N5O2/c1-2-26-29(36)9-5-21-12-25(42)14-28(31(21)26)20-4-8-27-30(13-20)38-33(39-32(27)41-18-23-6-7-24(41)16-37-23)43-19-34-10-3-11-40(34)17-22(35)15-34/h4-5,8-9,12-14,22-24,37,42H,2-3,6-7,10-11,15-19H2,1H3/t22-,23+,24+,34+/m1/s1
InChIKeyRPIGFKHKPWMNCX-ZFGOKZCISA-N
MW585.70 g/mol
LogP5.75
Rot. Bonds6

About 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 170945731) has the molecular formula C34H37F2N5O2 and a molecular weight of 585.70 g/mol. Its IUPAC name is 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
PubChem CID170945731
Molecular FormulaC34H37F2N5O2
Molecular Weight585.70 g/mol
Exact Mass585.29
IUPAC Name4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ccc4c(N5C[C@@H]6CC[C@H]5CN6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3)c12
InChIInChI=1S/C34H37F2N5O2/c1-2-26-29(36)9-5-21-12-25(42)14-28(31(21)26)20-4-8-27-30(13-20)38-33(39-32(27)41-18-23-6-7-24(41)16-37-23)43-19-34-10-3-11-40(34)17-22(35)15-34/h4-5,8-9,12-14,22-24,37,42H,2-3,6-7,10-11,15-19H2,1H3/t22-,23+,24+,34+/m1/s1
InChIKeyRPIGFKHKPWMNCX-ZFGOKZCISA-N
XLogP5.75
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol with MolForge

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Related Compounds

4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-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 170945686
4-[4-(2,5-diazabicyclo[2.2.2]octan-2-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-ethyl-6-fluoronaphthalen-2-ol
CID 172804460
4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172804459
4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyridazin-8-one
CID 175826295
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-[[(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-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol
CID 170945757
5-ethyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol
CID 169255623
4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one
CID 175812721
9-[4-(2,5-diazabicyclo[2.2.2]octan-2-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]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol
CID 171477290
4-[4-(8-azabicyclo[3.2.1]octan-8-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-ethyl-6-fluoronaphthalen-2-ol
CID 171767091
(1S,5R)-8-[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]-8-azabicyclo[3.2.1]octan-3-ol
CID 171767088

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-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 170945731) is 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ccc4c(N5C[C@@H]6CC[C@H]5CN6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3)c12.
What is the InChIKey of 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The InChIKey is RPIGFKHKPWMNCX-ZFGOKZCISA-N. The full InChI is InChI=1S/C34H37F2N5O2/c1-2-26-29(36)9-5-21-12-25(42)14-28(31(21)26)20-4-8-27-30(13-20)38-33(39-32(27)41-18-23-6-7-24(41)16-37-23)43-19-34-10-3-11-40(34)17-22(35)15-34/h4-5,8-9,12-14,22-24,37,42H,2-3,6-7,10-11,15-19H2,1H3/t22-,23+,24+,34+/m1/s1.
What are the key properties of 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 585.70 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170945731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).