tert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C33H34Cl2F2N4O4 — CID 175744377

IUPACtert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1c(F)ccc2cc(OCOC)cc(-c3c(Cl)cc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(Cl)nc4c3F)c12
InChIInChI=1S/C33H34Cl2F2N4O4/c1-6-21-25(36)10-7-17-11-20(44-16-43-5)12-22(26(17)21)27-24(34)13-23-29(28(27)37)38-31(35)39-30(23)40-14-18-8-9-19(15-40)41(18)32(42)45-33(2,3)4/h7,10-13,18-19H,6,8-9,14-16H2,1-5H3/t18-,19+
InChIKeyMDRKWFWFOHTIGV-KDURUIRLSA-N
MW659.56 g/mol
LogP8.17
Rot. Bonds6

About tert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175744377) has the molecular formula C33H34Cl2F2N4O4 and a molecular weight of 659.56 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175744377
Molecular FormulaC33H34Cl2F2N4O4
Molecular Weight659.56 g/mol
Exact Mass658.19
IUPAC Nametert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1c(F)ccc2cc(OCOC)cc(-c3c(Cl)cc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(Cl)nc4c3F)c12
InChIInChI=1S/C33H34Cl2F2N4O4/c1-6-21-25(36)10-7-17-11-20(44-16-43-5)12-22(26(17)21)27-24(34)13-23-29(28(27)37)38-31(35)39-30(23)40-14-18-8-9-19(15-40)41(18)32(42)45-33(2,3)4/h7,10-13,18-19H,6,8-9,14-16H2,1-5H3/t18-,19+
InChIKeyMDRKWFWFOHTIGV-KDURUIRLSA-N
XLogP8.17
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.56
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170103358
tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175744417
tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-9H-benzo[7]annulen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170103380
tert-butyl 3-[6-chloro-2,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 165123781
tert-butyl 3-[2-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170683478
5-[8-[6-amino-8-fluoro-4-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]pentanoic acid
CID 170742184
tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174150784
tert-butyl 3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8R)-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 170564021
3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 172756078
tert-butyl 3-(2,6-dichloro-8-fluoro-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170103254
tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 170561510
2-[[2-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetic acid
CID 170699836

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175744377) is tert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1c(F)ccc2cc(OCOC)cc(-c3c(Cl)cc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(Cl)nc4c3F)c12.
What is the InChIKey of tert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MDRKWFWFOHTIGV-KDURUIRLSA-N. The full InChI is InChI=1S/C33H34Cl2F2N4O4/c1-6-21-25(36)10-7-17-11-20(44-16-43-5)12-22(26(17)21)27-24(34)13-23-29(28(27)37)38-31(35)39-30(23)40-14-18-8-9-19(15-40)41(18)32(42)45-33(2,3)4/h7,10-13,18-19H,6,8-9,14-16H2,1-5H3/t18-,19+.
What are the key properties of tert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 659.56 g/mol, XLogP of 8.17, 6 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-[2,6-dichloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175744377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).