[(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane

C31H41BrF2N4O2Si — CID 169126601

IUPAC[(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C1CN2CC(=C)CC2(COc2nc(N3C[C@@H]4C[C@H](C3)[C@H](O[Si](C)(C)C(C)(C)C)C4)c3cc(F)c(Br)c(F)c3n2)C1
InChIInChI=1S/C31H41BrF2N4O2Si/c1-18-11-31(12-19(2)14-38(31)13-18)17-39-29-35-27-22(10-23(33)25(32)26(27)34)28(36-29)37-15-20-8-21(16-37)24(9-20)40-41(6,7)30(3,4)5/h10,20-21,24H,1-2,8-9,11-17H2,3-7H3/t20-,21-,24-/m1/s1
InChIKeyYXCDAIWMVAIYPZ-PQNGQFLHSA-N
MW647.68 g/mol
LogP7.25
Rot. Bonds6

About [(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane

[(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 169126601) has the molecular formula C31H41BrF2N4O2Si and a molecular weight of 647.68 g/mol. Its IUPAC name is [(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane
PubChem CID169126601
Molecular FormulaC31H41BrF2N4O2Si
Molecular Weight647.68 g/mol
Exact Mass646.22
IUPAC Name[(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C1CN2CC(=C)CC2(COc2nc(N3C[C@@H]4C[C@H](C3)[C@H](O[Si](C)(C)C(C)(C)C)C4)c3cc(F)c(Br)c(F)c3n2)C1
InChIInChI=1S/C31H41BrF2N4O2Si/c1-18-11-31(12-19(2)14-38(31)13-18)17-39-29-35-27-22(10-23(33)25(32)26(27)34)28(36-29)37-15-20-8-21(16-37)24(9-20)40-41(6,7)30(3,4)5/h10,20-21,24H,1-2,8-9,11-17H2,3-7H3/t20-,21-,24-/m1/s1
InChIKeyYXCDAIWMVAIYPZ-PQNGQFLHSA-N
XLogP7.25
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.68
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

(3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 169126379
N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 169126417
N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 174055163
tert-butyl (1R,5S)-3-[7-bromo-6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166095880
(6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol
CID 171613667
tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 169126450
[1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane
CID 174273189
(3R)-1-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-amine
CID 171613477
7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline
CID 172516570
tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176641438
tert-butyl 3-[7-bromo-6,8-difluoro-2-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769874
3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
CID 169126226

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane (CID 169126601) is [(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane is C=C1CN2CC(=C)CC2(COc2nc(N3C[C@@H]4C[C@H](C3)[C@H](O[Si](C)(C)C(C)(C)C)C4)c3cc(F)c(Br)c(F)c3n2)C1.
What is the InChIKey of [(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is YXCDAIWMVAIYPZ-PQNGQFLHSA-N. The full InChI is InChI=1S/C31H41BrF2N4O2Si/c1-18-11-31(12-19(2)14-38(31)13-18)17-39-29-35-27-22(10-23(33)25(32)26(27)34)28(36-29)37-15-20-8-21(16-37)24(9-20)40-41(6,7)30(3,4)5/h10,20-21,24H,1-2,8-9,11-17H2,3-7H3/t20-,21-,24-/m1/s1.
What are the key properties of [(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane?
[(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 647.68 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R)-3-[7-bromo-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-6,8-difluoroquinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 169126601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).