4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C37H41F2N5O3 — CID 174183793

IUPAC4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7COCC7C6)CC5)nc4c3F)c12
InChIInChI=1S/C37H41F2N5O3/c1-2-27-31(38)8-3-21-11-26(45)12-30(32(21)27)28-6-7-29-34(33(28)39)41-36(42-35(29)44-15-24-4-5-25(16-44)40-24)47-20-37(9-10-37)19-43-13-22-17-46-18-23(22)14-43/h3,6-8,11-12,22-25,40,45H,2,4-5,9-10,13-20H2,1H3
InChIKeyBHINIVZDVHMPIM-UHFFFAOYSA-N
MW641.76 g/mol
LogP5.67
Rot. Bonds8

About 4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 174183793) has the molecular formula C37H41F2N5O3 and a molecular weight of 641.76 g/mol. Its IUPAC name is 4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
PubChem CID174183793
Molecular FormulaC37H41F2N5O3
Molecular Weight641.76 g/mol
Exact Mass641.32
IUPAC Name4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7COCC7C6)CC5)nc4c3F)c12
InChIInChI=1S/C37H41F2N5O3/c1-2-27-31(38)8-3-21-11-26(45)12-30(32(21)27)28-6-7-29-34(33(28)39)41-36(42-35(29)44-15-24-4-5-25(16-44)40-24)47-20-37(9-10-37)19-43-13-22-17-46-18-23(22)14-43/h3,6-8,11-12,22-25,40,45H,2,4-5,9-10,13-20H2,1H3
InChIKeyBHINIVZDVHMPIM-UHFFFAOYSA-N
XLogP5.67
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.76
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol with MolForge

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Related Compounds

4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 174184960
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 174184007
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 174184005
4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 174183560
4-[2-[[1-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 174184463
4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 174183628
2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 174184309
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 169101002
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 174183916
7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2-methyl-7-azaspiro[3.5]nonan-2-ol
CID 170676515
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 174183821
3-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azabicyclo[3.2.1]octan-8-one
CID 174184323

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 174183793) is 4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7COCC7C6)CC5)nc4c3F)c12.
What is the InChIKey of 4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The InChIKey is BHINIVZDVHMPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F2N5O3/c1-2-27-31(38)8-3-21-11-26(45)12-30(32(21)27)28-6-7-29-34(33(28)39)41-36(42-35(29)44-15-24-4-5-25(16-44)40-24)47-20-37(9-10-37)19-43-13-22-17-46-18-23(22)14-43/h3,6-8,11-12,22-25,40,45H,2,4-5,9-10,13-20H2,1H3.
What are the key properties of 4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 641.76 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174183793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).