7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one

C27H21ClF3N7O — CID 88868120

IUPAC7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
SMILESO=c1c2cnc(Nc3ccc4c(c3)CN(CC(F)F)CC43CC3)nc2n2ccnc2n1-c1c(F)cccc1Cl
InChIInChI=1S/C27H21ClF3N7O/c28-19-2-1-3-20(29)22(19)38-24(39)17-11-33-25(35-23(17)37-9-8-32-26(37)38)34-16-4-5-18-15(10-16)12-36(13-21(30)31)14-27(18)6-7-27/h1-5,8-11,21H,6-7,12-14H2,(H,33,34,35)
InChIKeyHJTVIZPBTFNXGN-UHFFFAOYSA-N
MW551.96 g/mol
LogP5.08
Rot. Bonds5

About 7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one

7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one (PubChem CID 88868120) has the molecular formula C27H21ClF3N7O and a molecular weight of 551.96 g/mol. Its IUPAC name is 7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one.

Molecular Properties

Compound Name7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
PubChem CID88868120
Molecular FormulaC27H21ClF3N7O
Molecular Weight551.96 g/mol
Exact Mass551.14
IUPAC Name7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
SMILESO=c1c2cnc(Nc3ccc4c(c3)CN(CC(F)F)CC43CC3)nc2n2ccnc2n1-c1c(F)cccc1Cl
InChIInChI=1S/C27H21ClF3N7O/c28-19-2-1-3-20(29)22(19)38-24(39)17-11-33-25(35-23(17)37-9-8-32-26(37)38)34-16-4-5-18-15(10-16)12-36(13-21(30)31)14-27(18)6-7-27/h1-5,8-11,21H,6-7,12-14H2,(H,33,34,35)
InChIKeyHJTVIZPBTFNXGN-UHFFFAOYSA-N
XLogP5.08
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.96
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one with MolForge

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Related Compounds

7-(2-chloro-6-fluorophenyl)-12-[[2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 88868154
12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 176630106
6-(2,6-dichlorophenyl)-8-methyl-2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyridazin-5-one
CID 71223923
7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 121331797
6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 42602863
4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate
CID 44595896
bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride
CID 44595897
3-(2,6-dichlorophenyl)-1-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 58289952
3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one
CID 58289905
tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
CID 155191063
8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one
CID 71224046
6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138553651

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
The IUPAC name of 7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one (CID 88868120) is 7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one.
What is the SMILES notation for 7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
The canonical SMILES for 7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one is O=c1c2cnc(Nc3ccc4c(c3)CN(CC(F)F)CC43CC3)nc2n2ccnc2n1-c1c(F)cccc1Cl.
What is the InChIKey of 7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
The InChIKey is HJTVIZPBTFNXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N7O/c28-19-2-1-3-20(29)22(19)38-24(39)17-11-33-25(35-23(17)37-9-8-32-26(37)38)34-16-4-5-18-15(10-16)12-36(13-21(30)31)14-27(18)6-7-27/h1-5,8-11,21H,6-7,12-14H2,(H,33,34,35).
What are the key properties of 7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one has a molecular weight of 551.96 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one is sourced from PubChem (CID 88868120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).