3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one

C24H26ClFN4O2 — CID 178029361

IUPAC3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
SMILESC[C@H]1c2ccc(Cl)cc2CCN1C(=O)CNc1cc2cc(CCCN)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H26ClFN4O2/c1-14-19-5-4-17(25)9-15(19)6-8-30(14)23(31)13-28-22-11-16-10-18(3-2-7-27)29-24(32)20(16)12-21(22)26/h4-5,9-12,14,28H,2-3,6-8,13,27H2,1H3,(H,29,32)/t14-/m0/s1
InChIKeyBDUJVJWDSNKMAW-AWEZNQCLSA-N
MW456.95 g/mol
LogP3.77
Rot. Bonds6

About 3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one

3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one (PubChem CID 178029361) has the molecular formula C24H26ClFN4O2 and a molecular weight of 456.95 g/mol. Its IUPAC name is 3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
PubChem CID178029361
Molecular FormulaC24H26ClFN4O2
Molecular Weight456.95 g/mol
Exact Mass456.17
IUPAC Name3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
SMILESC[C@H]1c2ccc(Cl)cc2CCN1C(=O)CNc1cc2cc(CCCN)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H26ClFN4O2/c1-14-19-5-4-17(25)9-15(19)6-8-30(14)23(31)13-28-22-11-16-10-18(3-2-7-27)29-24(32)20(16)12-21(22)26/h4-5,9-12,14,28H,2-3,6-8,13,27H2,1H3,(H,29,32)/t14-/m0/s1
InChIKeyBDUJVJWDSNKMAW-AWEZNQCLSA-N
XLogP3.77
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one with MolForge

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Related Compounds

3-(3-aminopropyl)-6-[[2-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
CID 178029808
3-(4-acetylpiperazine-1-carbonyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
CID 178029120
6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-3-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-7-fluoro-2H-isoquinolin-1-one
CID 178029848
3-[6-[[2-[(1R)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propanamide
CID 178029372
6-[[2-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-3-[(oxetan-3-ylamino)methyl]-2H-isoquinolin-1-one
CID 178029159
5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid
CID 178029741
6-[[2-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-3-(piperazine-1-carbonyl)-2H-isoquinolin-1-one
CID 178029787
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one
CID 178029179
2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile
CID 178029762
7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-1-methylquinazoline-2,4-dione
CID 178029743
6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one
CID 178029300
6-[[2-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
CID 178029806

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one (CID 178029361) is 3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one is C[C@H]1c2ccc(Cl)cc2CCN1C(=O)CNc1cc2cc(CCCN)[nH]c(=O)c2cc1F.
What is the InChIKey of 3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one?
The InChIKey is BDUJVJWDSNKMAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H26ClFN4O2/c1-14-19-5-4-17(25)9-15(19)6-8-30(14)23(31)13-28-22-11-16-10-18(3-2-7-27)29-24(32)20(16)12-21(22)26/h4-5,9-12,14,28H,2-3,6-8,13,27H2,1H3,(H,29,32)/t14-/m0/s1.
What are the key properties of 3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one?
3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one has a molecular weight of 456.95 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 178029361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).