tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C31H41BrFN5O4 — CID 170926019

IUPACtert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(C)c1cc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OCC3(CN4CCOCC4)CC3)nc2c(F)c1Br
InChIInChI=1S/C31H41BrFN5O4/c1-19(2)22-14-23-26(25(33)24(22)32)34-28(41-18-31(8-9-31)17-36-10-12-40-13-11-36)35-27(23)37-15-20-6-7-21(16-37)38(20)29(39)42-30(3,4)5/h14,20-21H,1,6-13,15-18H2,2-5H3
InChIKeyBFKJZJQBBHLRJF-UHFFFAOYSA-N
MW646.60 g/mol
LogP5.64
Rot. Bonds7

About tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170926019) has the molecular formula C31H41BrFN5O4 and a molecular weight of 646.60 g/mol. Its IUPAC name is tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170926019
Molecular FormulaC31H41BrFN5O4
Molecular Weight646.60 g/mol
Exact Mass645.23
IUPAC Nametert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(C)c1cc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OCC3(CN4CCOCC4)CC3)nc2c(F)c1Br
InChIInChI=1S/C31H41BrFN5O4/c1-19(2)22-14-23-26(25(33)24(22)32)34-28(41-18-31(8-9-31)17-36-10-12-40-13-11-36)35-27(23)37-15-20-6-7-21(16-37)38(20)29(39)42-30(3,4)5/h14,20-21H,1,6-13,15-18H2,2-5H3
InChIKeyBFKJZJQBBHLRJF-UHFFFAOYSA-N
XLogP5.64
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.60
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170926095
tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624113
tert-butyl 3-[6-chloro-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170926285
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
tert-butyl 3-[7-bromo-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170676580
tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168990794
tert-butyl 3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168987551
tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769665
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
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 (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 167195723
tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 165123664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170926019) is tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C=C(C)c1cc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OCC3(CN4CCOCC4)CC3)nc2c(F)c1Br.
What is the InChIKey of tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BFKJZJQBBHLRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41BrFN5O4/c1-19(2)22-14-23-26(25(33)24(22)32)34-28(41-18-31(8-9-31)17-36-10-12-40-13-11-36)35-27(23)37-15-20-6-7-21(16-37)38(20)29(39)42-30(3,4)5/h14,20-21H,1,6-13,15-18H2,2-5H3.
What are the key properties of tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 646.60 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170926019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).