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

C28H29ClFN5O4 — CID 178029120

About 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

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 (PubChem CID 178029120) has the molecular formula C28H29ClFN5O4 and a molecular weight of 554.02 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 178029120
• Molecular Formula: C28H29ClFN5O4
• Molecular Weight: 554.02 g/mol
• Exact Mass: 553.19
• IUPAC Name: 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
• SMILES: CC(=O)N1CCN(C(=O)c2cc3cc(NCC(=O)N4CCc5cc(Cl)ccc5[C@@H]4C)c(F)cc3c(=O)[nH]2)CC1
• InChI: InChI=1S/C28H29ClFN5O4/c1-16-21-4-3-20(29)11-18(21)5-6-35(16)26(37)15-31-24-12-19-13-25(32-27(38)22(19)14-23(24)30)28(39)34-9-7-33(8-10-34)17(2)36/h3-4,11-14,16,31H,5-10,15H2,1-2H3,(H,32,38)/t16-/m0/s1
• InChIKey: SPLZJGPCXHLFFA-INIZCTEOSA-N
• XLogP: 3.18
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.02
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)N1CCN(C(=O)c2cc3cc(NCC(=O)N4CCc5cc(Cl)ccc5[C@@H]4C)c(F)cc3c(=O)[nH]2)CC1.

What is the InChIKey of 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?

The InChIKey is SPLZJGPCXHLFFA-INIZCTEOSA-N. The full InChI is InChI=1S/C28H29ClFN5O4/c1-16-21-4-3-20(29)11-18(21)5-6-35(16)26(37)15-31-24-12-19-13-25(32-27(38)22(19)14-23(24)30)28(39)34-9-7-33(8-10-34)17(2)36/h3-4,11-14,16,31H,5-10,15H2,1-2H3,(H,32,38)/t16-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 554.02 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 178029120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).