4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine

C30H29F6N7O3 — CID 164903896

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine
SMILESNc1nc2c(-c3c(OC(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CC(F)C6)nc4c3F)ccc(F)c2o1
InChIInChI=1S/C30H29F6N7O3/c31-14-9-29(6-1-7-43(29)10-14)13-44-28-40-23-18(26(41-28)42-11-15-2-3-16(12-42)38-15)8-20(46-30(34,35)36)21(22(23)33)17-4-5-19(32)25-24(17)39-27(37)45-25/h4-5,8,14-16,38H,1-3,6-7,9-13H2,(H2,37,39)
InChIKeyWKVFQLXHTWJTFE-UHFFFAOYSA-N
MW649.60 g/mol
LogP5.09
Rot. Bonds6

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine (PubChem CID 164903896) has the molecular formula C30H29F6N7O3 and a molecular weight of 649.60 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine
PubChem CID164903896
Molecular FormulaC30H29F6N7O3
Molecular Weight649.60 g/mol
Exact Mass649.22
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine
SMILESNc1nc2c(-c3c(OC(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CC(F)C6)nc4c3F)ccc(F)c2o1
InChIInChI=1S/C30H29F6N7O3/c31-14-9-29(6-1-7-43(29)10-14)13-44-28-40-23-18(26(41-28)42-11-15-2-3-16(12-42)38-15)8-20(46-30(34,35)36)21(22(23)33)17-4-5-19(32)25-24(17)39-27(37)45-25/h4-5,8,14-16,38H,1-3,6-7,9-13H2,(H2,37,39)
InChIKeyWKVFQLXHTWJTFE-UHFFFAOYSA-N
XLogP5.09
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.60
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine
CID 162743255
4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164904630
4-[4-[(1R,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 174158161
tert-butyl 3-[7-(2-amino-7-fluoro-1,3-benzoxazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174158214
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161911
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine
CID 171594680
4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 171594708
4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine
CID 169299990
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 171594697
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 171769901
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 166080555
7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
CID 162766210

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine?
The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine (CID 164903896) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine is Nc1nc2c(-c3c(OC(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CC(F)C6)nc4c3F)ccc(F)c2o1.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine?
The InChIKey is WKVFQLXHTWJTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N7O3/c31-14-9-29(6-1-7-43(29)10-14)13-44-28-40-23-18(26(41-28)42-11-15-2-3-16(12-42)38-15)8-20(46-30(34,35)36)21(22(23)33)17-4-5-19(32)25-24(17)39-27(37)45-25/h4-5,8,14-16,38H,1-3,6-7,9-13H2,(H2,37,39).
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine?
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine has a molecular weight of 649.60 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 164903896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).