tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate

C28H23ClF2N6O2S — CID 166165351

IUPACtert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(N5CC6NC7CC67C5)ncnc4c3F)c2c1C#N
InChIInChI=1S/C28H23ClF2N6O2S/c1-27(2,3)39-26(38)36-25-14(8-32)19-12(4-5-16(30)23(19)40-25)20-15(29)6-13-22(21(20)31)33-11-34-24(13)37-9-18-28(10-37)7-17(28)35-18/h4-6,11,17-18,35H,7,9-10H2,1-3H3,(H,36,38)
InChIKeyZHTSZRYBIQMCIE-UHFFFAOYSA-N
MW581.05 g/mol
LogP6.21
Rot. Bonds3

About tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate

tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate (PubChem CID 166165351) has the molecular formula C28H23ClF2N6O2S and a molecular weight of 581.05 g/mol. Its IUPAC name is tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
PubChem CID166165351
Molecular FormulaC28H23ClF2N6O2S
Molecular Weight581.05 g/mol
Exact Mass580.13
IUPAC Nametert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(N5CC6NC7CC67C5)ncnc4c3F)c2c1C#N
InChIInChI=1S/C28H23ClF2N6O2S/c1-27(2,3)39-26(38)36-25-14(8-32)19-12(4-5-16(30)23(19)40-25)20-15(29)6-13-22(21(20)31)33-11-34-24(13)37-9-18-28(10-37)7-17(28)35-18/h4-6,11,17-18,35H,7,9-10H2,1-3H3,(H,36,38)
InChIKeyZHTSZRYBIQMCIE-UHFFFAOYSA-N
XLogP6.21
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.05
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 171773107
tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167467310
tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 170409366
tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 169126469
tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate
CID 176727166
tert-butyl N-[4-[4-[azetidin-2-ylmethyl(ethyl)amino]-6-chloro-8-fluoro-2-methoxyquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 177000388
tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169126620
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 N-[4-[6-chloro-2-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 171102296
tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167239706
tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 178153580
tert-butyl (4R,7S,8R)-12-chloro-13-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14,17-difluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
CID 176919803

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate (CID 166165351) is tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate is CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(N5CC6NC7CC67C5)ncnc4c3F)c2c1C#N.
What is the InChIKey of tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?
The InChIKey is ZHTSZRYBIQMCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N6O2S/c1-27(2,3)39-26(38)36-25-14(8-32)19-12(4-5-16(30)23(19)40-25)20-15(29)6-13-22(21(20)31)33-11-34-24(13)37-9-18-28(10-37)7-17(28)35-18/h4-6,11,17-18,35H,7,9-10H2,1-3H3,(H,36,38).
What are the key properties of tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?
tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate has a molecular weight of 581.05 g/mol, XLogP of 6.21, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate is sourced from PubChem (CID 166165351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).