7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one

C24H19F6N5O2S — CID 172556440

IUPAC7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESNc1nc2c(-c3c(C(F)(F)F)cc4c(=O)[nH]c(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
InChIInChI=1S/C24H19F6N5O2S/c25-10-7-23(4-1-5-35(23)8-10)9-37-22-33-17-12(20(36)34-22)6-13(24(28,29)30)15(16(17)27)11-2-3-14(26)19-18(11)32-21(31)38-19/h2-3,6,10H,1,4-5,7-9H2,(H2,31,32)(H,33,34,36)/t10-,23+/m1/s1
InChIKeyPWNHLHKGJWAELE-WYVULQQZSA-N
MW555.50 g/mol
LogP5.03
Rot. Bonds4

About 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 172556440) has the molecular formula C24H19F6N5O2S and a molecular weight of 555.50 g/mol. Its IUPAC name is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID172556440
Molecular FormulaC24H19F6N5O2S
Molecular Weight555.50 g/mol
Exact Mass555.12
IUPAC Name7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESNc1nc2c(-c3c(C(F)(F)F)cc4c(=O)[nH]c(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
InChIInChI=1S/C24H19F6N5O2S/c25-10-7-23(4-1-5-35(23)8-10)9-37-22-33-17-12(20(36)34-22)6-13(24(28,29)30)15(16(17)27)11-2-3-14(26)19-18(11)32-21(31)38-19/h2-3,6,10H,1,4-5,7-9H2,(H2,31,32)(H,33,34,36)/t10-,23+/m1/s1
InChIKeyPWNHLHKGJWAELE-WYVULQQZSA-N
XLogP5.03
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one with MolForge

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Related Compounds

7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-propan-2-yl-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 177015092
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
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
(3R)-1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carbonitrile
CID 170166005
1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 166489592
1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2-methylazetidine-3-carbonitrile
CID 172556455
7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 172556388
4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-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 164903955
1-[(3R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 176874737
4-[4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-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 177213021
1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
CID 166489645

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one (CID 172556440) is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one is Nc1nc2c(-c3c(C(F)(F)F)cc4c(=O)[nH]c(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1.
What is the InChIKey of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is PWNHLHKGJWAELE-WYVULQQZSA-N. The full InChI is InChI=1S/C24H19F6N5O2S/c25-10-7-23(4-1-5-35(23)8-10)9-37-22-33-17-12(20(36)34-22)6-13(24(28,29)30)15(16(17)27)11-2-3-14(26)19-18(11)32-21(31)38-19/h2-3,6,10H,1,4-5,7-9H2,(H2,31,32)(H,33,34,36)/t10-,23+/m1/s1.
What are the key properties of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one?
7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 555.50 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 172556440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).