6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one

C27H24Cl2F3N5O3 — CID 178029048

IUPAC6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CC4(C3)NCC4(F)F)[nH]c(=O)c2cc1F
InChIInChI=1S/C27H24Cl2F3N5O3/c1-13-23-14(4-16(28)7-18(23)29)2-3-37(13)22(38)9-33-20-5-15-6-21(35-24(39)17(15)8-19(20)30)25(40)36-11-26(12-36)27(31,32)10-34-26/h4-8,13,33-34H,2-3,9-12H2,1H3,(H,35,39)
InChIKeyHMQXCEAAOMPHEG-UHFFFAOYSA-N
MW594.42 g/mol
LogP3.96
Rot. Bonds4

About 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one

6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one (PubChem CID 178029048) has the molecular formula C27H24Cl2F3N5O3 and a molecular weight of 594.42 g/mol. Its IUPAC name is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one
PubChem CID178029048
Molecular FormulaC27H24Cl2F3N5O3
Molecular Weight594.42 g/mol
Exact Mass593.12
IUPAC Name6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CC4(C3)NCC4(F)F)[nH]c(=O)c2cc1F
InChIInChI=1S/C27H24Cl2F3N5O3/c1-13-23-14(4-16(28)7-18(23)29)2-3-37(13)22(38)9-33-20-5-15-6-21(35-24(39)17(15)8-19(20)30)25(40)36-11-26(12-36)27(31,32)10-34-26/h4-8,13,33-34H,2-3,9-12H2,1H3,(H,35,39)
InChIKeyHMQXCEAAOMPHEG-UHFFFAOYSA-N
XLogP3.96
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.42
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one (CID 178029048) is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CC4(C3)NCC4(F)F)[nH]c(=O)c2cc1F.
What is the InChIKey of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one?
The InChIKey is HMQXCEAAOMPHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F3N5O3/c1-13-23-14(4-16(28)7-18(23)29)2-3-37(13)22(38)9-33-20-5-15-6-21(35-24(39)17(15)8-19(20)30)25(40)36-11-26(12-36)27(31,32)10-34-26/h4-8,13,33-34H,2-3,9-12H2,1H3,(H,35,39).
What are the key properties of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one?
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one has a molecular weight of 594.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 178029048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).