4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole

C30H29ClF3N5OS — CID 174215206

IUPAC4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole
SMILESFc1c(-c2ccc(F)c3scnc23)c(Cl)cc2c(N3C[C@H]4CC[C@@H](C3)N4)cc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
InChIInChI=1S/C30H29ClF3N5OS/c31-21-8-20-23(38-12-17-2-3-18(13-38)36-17)9-24(40-14-30-6-1-7-39(30)11-16(32)10-30)37-27(20)26(34)25(21)19-4-5-22(33)29-28(19)35-15-41-29/h4-5,8-9,15-18,36H,1-3,6-7,10-14H2/t16-,17-,18+,30+/m1/s1
InChIKeyPSAJKTHHYNQUDW-UZJHXVPPSA-N
MW600.11 g/mol
LogP6.34
Rot. Bonds5

About 4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole

4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole (PubChem CID 174215206) has the molecular formula C30H29ClF3N5OS and a molecular weight of 600.11 g/mol. Its IUPAC name is 4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole
PubChem CID174215206
Molecular FormulaC30H29ClF3N5OS
Molecular Weight600.11 g/mol
Exact Mass599.17
IUPAC Name4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole
SMILESFc1c(-c2ccc(F)c3scnc23)c(Cl)cc2c(N3C[C@H]4CC[C@@H](C3)N4)cc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
InChIInChI=1S/C30H29ClF3N5OS/c31-21-8-20-23(38-12-17-2-3-18(13-38)36-17)9-24(40-14-30-6-1-7-39(30)11-16(32)10-30)37-27(20)26(34)25(21)19-4-5-22(33)29-28(19)35-15-41-29/h4-5,8-9,15-18,36H,1-3,6-7,10-14H2/t16-,17-,18+,30+/m1/s1
InChIKeyPSAJKTHHYNQUDW-UZJHXVPPSA-N
XLogP6.34
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.11
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole with MolForge

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Related Compounds

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-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 171061702
4-[6-chloro-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]quinazolin-7-yl]naphthalen-1-ol
CID 166102700
6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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 166929406
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-[(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
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
2-[6-chloro-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]quinazolin-7-yl]-3-fluorophenol
CID 171453912
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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 165123958
4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-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 164878958
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

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole?
The IUPAC name of 4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole (CID 174215206) is 4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole.
What is the SMILES notation for 4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole?
The canonical SMILES for 4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole is Fc1c(-c2ccc(F)c3scnc23)c(Cl)cc2c(N3C[C@H]4CC[C@@H](C3)N4)cc(OC[C@@]34CCCN3C[C@H](F)C4)nc12.
What is the InChIKey of 4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole?
The InChIKey is PSAJKTHHYNQUDW-UZJHXVPPSA-N. The full InChI is InChI=1S/C30H29ClF3N5OS/c31-21-8-20-23(38-12-17-2-3-18(13-38)36-17)9-24(40-14-30-6-1-7-39(30)11-16(32)10-30)37-27(20)26(34)25(21)19-4-5-22(33)29-28(19)35-15-41-29/h4-5,8-9,15-18,36H,1-3,6-7,10-14H2/t16-,17-,18+,30+/m1/s1.
What are the key properties of 4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole?
4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole has a molecular weight of 600.11 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-[(1S,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]quinolin-7-yl]-7-fluoro-1,3-benzothiazole is sourced from PubChem (CID 174215206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).