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

C30H27ClF3N5O4S — CID 169126469

IUPACtert-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
SMILESCC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(=O)[nH]c(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c2c1C#N
InChIInChI=1S/C30H27ClF3N5O4S/c1-29(2,3)43-28(41)38-26-17(11-35)20-15(5-6-19(33)24(20)44-26)21-18(31)9-16-23(22(21)34)36-27(37-25(16)40)42-13-30-7-4-8-39(30)12-14(32)10-30/h5-6,9,14H,4,7-8,10,12-13H2,1-3H3,(H,38,41)(H,36,37,40)/t14-,30+/m1/s1
InChIKeyWVDVRSGPKGLNMV-WYIRRWHOSA-N
MW646.09 g/mol
LogP6.91
Rot. Bonds5

About 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

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 (PubChem CID 169126469) has the molecular formula C30H27ClF3N5O4S and a molecular weight of 646.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID169126469
Molecular FormulaC30H27ClF3N5O4S
Molecular Weight646.09 g/mol
Exact Mass645.14
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(=O)[nH]c(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c2c1C#N
InChIInChI=1S/C30H27ClF3N5O4S/c1-29(2,3)43-28(41)38-26-17(11-35)20-15(5-6-19(33)24(20)44-26)21-18(31)9-16-23(22(21)34)36-27(37-25(16)40)42-13-30-7-4-8-39(30)12-14(32)10-30/h5-6,9,14H,4,7-8,10,12-13H2,1-3H3,(H,38,41)(H,36,37,40)/t14-,30+/m1/s1
InChIKeyWVDVRSGPKGLNMV-WYIRRWHOSA-N
XLogP6.91
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.09
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate
CID 174184909
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 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-[5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 169202480
tert-butyl (2R,5S)-4-[6-cyano-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]-2,5-dimethylpiperazine-1-carboxylate
CID 166489528
tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
CID 171061705
tert-butyl (4R,7S,8S)-11-chloro-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 176939409
tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-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 170679669
tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 169126594
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 (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 8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170285630

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(=O)[nH]c(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c2c1C#N.
What is the InChIKey of 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?
The InChIKey is WVDVRSGPKGLNMV-WYIRRWHOSA-N. The full InChI is InChI=1S/C30H27ClF3N5O4S/c1-29(2,3)43-28(41)38-26-17(11-35)20-15(5-6-19(33)24(20)44-26)21-18(31)9-16-23(22(21)34)36-27(37-25(16)40)42-13-30-7-4-8-39(30)12-14(32)10-30/h5-6,9,14H,4,7-8,10,12-13H2,1-3H3,(H,38,41)(H,36,37,40)/t14-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 646.09 g/mol, XLogP of 6.91, 5 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-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 is sourced from PubChem (CID 169126469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).