4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine

C30H31ClF2N6O2S — CID 171769939

IUPAC4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine
SMILESFc1c(-c2ccc(F)c3scnc23)c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCC3(CN4CCOCC4)CC3)nc12
InChIInChI=1S/C30H31ClF2N6O2S/c31-21-11-20-25(24(33)23(21)19-3-4-22(32)27-26(19)34-16-42-27)36-29(37-28(20)39-12-17-1-2-18(13-39)35-17)41-15-30(5-6-30)14-38-7-9-40-10-8-38/h3-4,11,16-18,35H,1-2,5-10,12-15H2
InChIKeyLVWAXOZCLLOWLW-UHFFFAOYSA-N
MW613.13 g/mol
LogP5.27
Rot. Bonds7

About 4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine

4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine (PubChem CID 171769939) has the molecular formula C30H31ClF2N6O2S and a molecular weight of 613.13 g/mol. Its IUPAC name is 4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine
PubChem CID171769939
Molecular FormulaC30H31ClF2N6O2S
Molecular Weight613.13 g/mol
Exact Mass612.19
IUPAC Name4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine
SMILESFc1c(-c2ccc(F)c3scnc23)c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCC3(CN4CCOCC4)CC3)nc12
InChIInChI=1S/C30H31ClF2N6O2S/c31-21-11-20-25(24(33)23(21)19-3-4-22(32)27-26(19)34-16-42-27)36-29(37-28(20)39-12-17-1-2-18(13-39)35-17)41-15-30(5-6-30)14-38-7-9-40-10-8-38/h3-4,11,16-18,35H,1-2,5-10,12-15H2
InChIKeyLVWAXOZCLLOWLW-UHFFFAOYSA-N
XLogP5.27
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.13
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine with MolForge

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Related Compounds

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 164903872
2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170274847
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161851
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 166075987
3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol
CID 166072407
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 174184888
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 174183821
6-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 177250507
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170186721
4-[2-[[1-[[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
CID 174183357
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 174185037
4-[2-[(2S)-1-(azetidin-1-yl)propan-2-yl]oxy-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161533

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine?
The IUPAC name of 4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine (CID 171769939) is 4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine.
What is the SMILES notation for 4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine?
The canonical SMILES for 4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine is Fc1c(-c2ccc(F)c3scnc23)c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCC3(CN4CCOCC4)CC3)nc12.
What is the InChIKey of 4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine?
The InChIKey is LVWAXOZCLLOWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N6O2S/c31-21-11-20-25(24(33)23(21)19-3-4-22(32)27-26(19)34-16-42-27)36-29(37-28(20)39-12-17-1-2-18(13-39)35-17)41-15-30(5-6-30)14-38-7-9-40-10-8-38/h3-4,11,16-18,35H,1-2,5-10,12-15H2.
What are the key properties of 4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine?
4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine has a molecular weight of 613.13 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine is sourced from PubChem (CID 171769939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).