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

C28H34BrClFN5O3 — CID 166095880

IUPACtert-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
SMILESC=C1CN2CCCC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c3cc(Cl)c(Br)c(F)c3n2)C1
InChIInChI=1S/C28H34BrClFN5O3/c1-16-11-28(8-5-9-35(28)12-16)15-38-25-32-23-19(10-20(30)21(29)22(23)31)24(33-25)34-13-17-6-7-18(14-34)36(17)26(37)39-27(2,3)4/h10,17-18H,1,5-9,11-15H2,2-4H3/t17-,18+,28?
InChIKeyRRDCDZOJKKNJFO-GLLFSFACSA-N
MW622.97 g/mol
LogP5.95
Rot. Bonds4

About 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

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 (PubChem CID 166095880) has the molecular formula C28H34BrClFN5O3 and a molecular weight of 622.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166095880
Molecular FormulaC28H34BrClFN5O3
Molecular Weight622.97 g/mol
Exact Mass621.15
IUPAC Nametert-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
SMILESC=C1CN2CCCC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c3cc(Cl)c(Br)c(F)c3n2)C1
InChIInChI=1S/C28H34BrClFN5O3/c1-16-11-28(8-5-9-35(28)12-16)15-38-25-32-23-19(10-20(30)21(29)22(23)31)24(33-25)34-13-17-6-7-18(14-34)36(17)26(37)39-27(2,3)4/h10,17-18H,1,5-9,11-15H2,2-4H3/t17-,18+,28?
InChIKeyRRDCDZOJKKNJFO-GLLFSFACSA-N
XLogP5.95
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.97
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 166460613
tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175837359
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645519
tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(8S)-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 174173353
tert-butyl 3-[7-bromo-6-(difluoromethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170004365
tert-butyl 3-[7-bromo-5,6,8-trifluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624042
tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 164943217
tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645553
tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine
CID 167467363
tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624206
tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624250
tert-butyl 3-[7-chloro-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172804211

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CN2CCCC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c3cc(Cl)c(Br)c(F)c3n2)C1.
What is the InChIKey of 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?
The InChIKey is RRDCDZOJKKNJFO-GLLFSFACSA-N. The full InChI is InChI=1S/C28H34BrClFN5O3/c1-16-11-28(8-5-9-35(28)12-16)15-38-25-32-23-19(10-20(30)21(29)22(23)31)24(33-25)34-13-17-6-7-18(14-34)36(17)26(37)39-27(2,3)4/h10,17-18H,1,5-9,11-15H2,2-4H3/t17-,18+,28?.
What are the key properties of 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?
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 has a molecular weight of 622.97 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166095880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).