tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C33H39F2N5O4 — CID 162766547

IUPACtert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4c(O)cccc4F)ccc13)C2
InChIInChI=1S/C33H39F2N5O4/c1-32(2,3)44-31(42)40-20-9-10-21(40)18-38(17-20)29-23-12-11-22(26-24(34)7-4-8-25(26)41)27(35)28(23)36-30(37-29)43-19-33-13-5-15-39(33)16-6-14-33/h4,7-8,11-12,20-21,41H,5-6,9-10,13-19H2,1-3H3/t20-,21+
InChIKeyFJTYPWZCQXUCRR-OYRHEFFESA-N
MW607.70 g/mol
LogP5.88
Rot. Bonds5

About tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 162766547) has the molecular formula C33H39F2N5O4 and a molecular weight of 607.70 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID162766547
Molecular FormulaC33H39F2N5O4
Molecular Weight607.70 g/mol
Exact Mass607.30
IUPAC Nametert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4c(O)cccc4F)ccc13)C2
InChIInChI=1S/C33H39F2N5O4/c1-32(2,3)44-31(42)40-20-9-10-21(40)18-38(17-20)29-23-12-11-22(26-24(34)7-4-8-25(26)41)27(35)28(23)36-30(37-29)43-19-33-13-5-15-39(33)16-6-14-33/h4,7-8,11-12,20-21,41H,5-6,9-10,13-19H2,1-3H3/t20-,21+
InChIKeyFJTYPWZCQXUCRR-OYRHEFFESA-N
XLogP5.88
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

US20230339981, Example 128
CID 169315568
US20240270758, Example Z9
CID 162766526
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]naphthalen-2-ol
CID 169126554
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170683503
US20240239788, Example 70
CID 172429648
US20240239788, Example 105
CID 172429667
US20240270758, Example Z20
CID 172637179
4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-4-[(1S,5R)-1-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
CID 178255325
4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
CID 178255326
(1S,5S,6R)-3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-6-ol
CID 178255334
4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methoxy]-4-[(1S,5S,6R)-6-methoxy-1,5-dimethyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
CID 178255335
US20260049089, Example 2
CID 178422865

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 162766547) is tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4c(O)cccc4F)ccc13)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FJTYPWZCQXUCRR-OYRHEFFESA-N. The full InChI is InChI=1S/C33H39F2N5O4/c1-32(2,3)44-31(42)40-20-9-10-21(40)18-38(17-20)29-23-12-11-22(26-24(34)7-4-8-25(26)41)27(35)28(23)36-30(37-29)43-19-33-13-5-15-39(33)16-6-14-33/h4,7-8,11-12,20-21,41H,5-6,9-10,13-19H2,1-3H3/t20-,21+.
What are the key properties of tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 607.70 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 162766547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).