7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline

C35H36ClF3N4O — CID 175636801

IUPAC7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline
SMILESCc1cc(-c2c(F)cc3c(N4CC5CC[C@@](C)(C5)C4)nc(OCC45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)cccc2c1
InChIInChI=1S/C35H36ClF3N4O/c1-20-11-22-5-3-6-26(36)28(22)24(12-20)29-27(38)13-25-31(30(29)39)40-33(44-19-35-8-4-10-43(35)17-23(37)15-35)41-32(25)42-16-21-7-9-34(2,14-21)18-42/h3,5-6,11-13,21,23H,4,7-10,14-19H2,1-2H3/t21?,23-,34+,35?/m1/s1
InChIKeyURMHBVPZXZEUDZ-JZCHBVCXSA-N
MW621.15 g/mol
LogP8.27
Rot. Bonds5

About 7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline

7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline (PubChem CID 175636801) has the molecular formula C35H36ClF3N4O and a molecular weight of 621.15 g/mol. Its IUPAC name is 7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline.

Molecular Properties

Compound Name7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline
PubChem CID175636801
Molecular FormulaC35H36ClF3N4O
Molecular Weight621.15 g/mol
Exact Mass620.25
IUPAC Name7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline
SMILESCc1cc(-c2c(F)cc3c(N4CC5CC[C@@](C)(C5)C4)nc(OCC45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)cccc2c1
InChIInChI=1S/C35H36ClF3N4O/c1-20-11-22-5-3-6-26(36)28(22)24(12-20)29-27(38)13-25-31(30(29)39)40-33(44-19-35-8-4-10-43(35)17-23(37)15-35)41-32(25)42-16-21-7-9-34(2,14-21)18-42/h3,5-6,11-13,21,23H,4,7-10,14-19H2,1-2H3/t21?,23-,34+,35?/m1/s1
InChIKeyURMHBVPZXZEUDZ-JZCHBVCXSA-N
XLogP8.27
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.15
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline with MolForge

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Related Compounds

(3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 168906638
6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline
CID 175636826
8-chloro-1-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-2H-isoquinolin-3-one
CID 175638706
5-chloro-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoronaphthalen-2-ol
CID 175637468
4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-fluoronaphthalen-2-ol
CID 175637487
4-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
CID 175638732
1,5-dichloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 175637452
5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170002477
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
tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 174349059
7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
CID 175638503
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

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline?
The IUPAC name of 7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline (CID 175636801) is 7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline.
What is the SMILES notation for 7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline?
The canonical SMILES for 7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline is Cc1cc(-c2c(F)cc3c(N4CC5CC[C@@](C)(C5)C4)nc(OCC45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)cccc2c1.
What is the InChIKey of 7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline?
The InChIKey is URMHBVPZXZEUDZ-JZCHBVCXSA-N. The full InChI is InChI=1S/C35H36ClF3N4O/c1-20-11-22-5-3-6-26(36)28(22)24(12-20)29-27(38)13-25-31(30(29)39)40-33(44-19-35-8-4-10-43(35)17-23(37)15-35)41-32(25)42-16-21-7-9-34(2,14-21)18-42/h3,5-6,11-13,21,23H,4,7-10,14-19H2,1-2H3/t21?,23-,34+,35?/m1/s1.
What are the key properties of 7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline?
7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline has a molecular weight of 621.15 g/mol, XLogP of 8.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-chloro-3-methylnaphthalen-1-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3-azabicyclo[3.2.1]octan-3-yl]quinazoline is sourced from PubChem (CID 175636801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).