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

C28H29ClF3N5O3 — CID 178029848

IUPAC6-[[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
SMILESC[C@H]1c2ccc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CCN(CC(F)F)CC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C28H29ClF3N5O3/c1-16-20-3-2-19(29)10-17(20)4-5-37(16)26(38)14-33-23-11-18-12-24(34-27(39)21(18)13-22(23)30)28(40)36-8-6-35(7-9-36)15-25(31)32/h2-3,10-13,16,25,33H,4-9,14-15H2,1H3,(H,34,39)/t16-/m0/s1
InChIKeyZNXUHJSGUDRARH-INIZCTEOSA-N
MW576.02 g/mol
LogP3.90
Rot. Bonds6

About 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

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 (PubChem CID 178029848) has the molecular formula C28H29ClF3N5O3 and a molecular weight of 576.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID178029848
Molecular FormulaC28H29ClF3N5O3
Molecular Weight576.02 g/mol
Exact Mass575.19
IUPAC Name6-[[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
SMILESC[C@H]1c2ccc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CCN(CC(F)F)CC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C28H29ClF3N5O3/c1-16-20-3-2-19(29)10-17(20)4-5-37(16)26(38)14-33-23-11-18-12-24(34-27(39)21(18)13-22(23)30)28(40)36-8-6-35(7-9-36)15-25(31)32/h2-3,10-13,16,25,33H,4-9,14-15H2,1H3,(H,34,39)/t16-/m0/s1
InChIKeyZNXUHJSGUDRARH-INIZCTEOSA-N
XLogP3.90
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.02
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1c2ccc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CCN(CC(F)F)CC3)[nH]c(=O)c2cc1F.
What is the InChIKey of 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?
The InChIKey is ZNXUHJSGUDRARH-INIZCTEOSA-N. The full InChI is InChI=1S/C28H29ClF3N5O3/c1-16-20-3-2-19(29)10-17(20)4-5-37(16)26(38)14-33-23-11-18-12-24(34-27(39)21(18)13-22(23)30)28(40)36-8-6-35(7-9-36)15-25(31)32/h2-3,10-13,16,25,33H,4-9,14-15H2,1H3,(H,34,39)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 576.02 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178029848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).