4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride

C88H107BrCl6F9N14O15PS — CID 160691496

IUPAC4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride
SMILESCC(C)(C)OC(=O)N1CCNCC1.COc1ccc2c(=O)[nH]cc(Br)c2c1.COc1ccc2c(=O)[nH]cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c1.COc1ccc2c(Cl)ncc(N3CCCCC3)c2c1.COc1ccc2c(Cl)ncc(N3CCN(CC(F)F)CC3)c2c1.COc1ccc2c(Cl)ncc(N3CCN(CC(F)F)CC3)c2c1.O=P(Cl)(Cl)Cl.O=S(=O)(OCC(F)F)C(F)(F)F
InChIInChI=1S/C19H25N3O4.2C16H18ClF2N3O.C15H17ClN2O.C10H8BrNO2.C9H18N2O2.C3H3F5O3S.Cl3OP/c1-19(2,3)26-18(24)22-9-7-21(8-10-22)16-12-20-17(23)14-6-5-13(25-4)11-15(14)16;2*1-23-11-2-3-12-13(8-11)14(9-20-16(12)17)22-6-4-21(5-7-22)10-15(18)19;1-19-11-5-6-12-13(9-11)14(10-17-15(12)16)18-7-3-2-4-8-18;1-14-6-2-3-7-8(4-6)9(11)5-12-10(7)13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;4-2(5)1-11-12(9,10)3(6,7)8;1-5(2,3)4/h5-6,11-12H,7-10H2,1-4H3,(H,20,23);2*2-3,8-9,15H,4-7,10H2,1H3;5-6,9-10H,2-4,7-8H2,1H3;2-5H,1H3,(H,12,13);10H,4-7H2,1-3H3;2H,1H2;
InChIKeyRPLQBLYTMDSYPN-UHFFFAOYSA-N
MW2127.55 g/mol
LogP20.10
Rot. Bonds16

About 4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride

4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride (PubChem CID 160691496) has the molecular formula C88H107BrCl6F9N14O15PS and a molecular weight of 2127.55 g/mol. Its IUPAC name is 4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride.

Molecular Properties

Compound Name4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride
PubChem CID160691496
Molecular FormulaC88H107BrCl6F9N14O15PS
Molecular Weight2127.55 g/mol
Exact Mass2122.47
IUPAC Name4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride
SMILESCC(C)(C)OC(=O)N1CCNCC1.COc1ccc2c(=O)[nH]cc(Br)c2c1.COc1ccc2c(=O)[nH]cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c1.COc1ccc2c(Cl)ncc(N3CCCCC3)c2c1.COc1ccc2c(Cl)ncc(N3CCN(CC(F)F)CC3)c2c1.COc1ccc2c(Cl)ncc(N3CCN(CC(F)F)CC3)c2c1.O=P(Cl)(Cl)Cl.O=S(=O)(OCC(F)F)C(F)(F)F
InChIInChI=1S/C19H25N3O4.2C16H18ClF2N3O.C15H17ClN2O.C10H8BrNO2.C9H18N2O2.C3H3F5O3S.Cl3OP/c1-19(2,3)26-18(24)22-9-7-21(8-10-22)16-12-20-17(23)14-6-5-13(25-4)11-15(14)16;2*1-23-11-2-3-12-13(8-11)14(9-20-16(12)17)22-6-4-21(5-7-22)10-15(18)19;1-19-11-5-6-12-13(9-11)14(10-17-15(12)16)18-7-3-2-4-8-18;1-14-6-2-3-7-8(4-6)9(11)5-12-10(7)13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;4-2(5)1-11-12(9,10)3(6,7)8;1-5(2,3)4/h5-6,11-12H,7-10H2,1-4H3,(H,20,23);2*2-3,8-9,15H,4-7,10H2,1H3;5-6,9-10H,2-4,7-8H2,1H3;2-5H,1H3,(H,12,13);10H,4-7H2,1-3H3;2H,1H2;
InChIKeyRPLQBLYTMDSYPN-UHFFFAOYSA-N
XLogP20.10
TPSA301.53 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002127.55
LogP ≤ 520.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride?
The IUPAC name of 4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride (CID 160691496) is 4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride.
What is the SMILES notation for 4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride?
The canonical SMILES for 4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride is CC(C)(C)OC(=O)N1CCNCC1.COc1ccc2c(=O)[nH]cc(Br)c2c1.COc1ccc2c(=O)[nH]cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c1.COc1ccc2c(Cl)ncc(N3CCCCC3)c2c1.COc1ccc2c(Cl)ncc(N3CCN(CC(F)F)CC3)c2c1.COc1ccc2c(Cl)ncc(N3CCN(CC(F)F)CC3)c2c1.O=P(Cl)(Cl)Cl.O=S(=O)(OCC(F)F)C(F)(F)F.
What is the InChIKey of 4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride?
The InChIKey is RPLQBLYTMDSYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4.2C16H18ClF2N3O.C15H17ClN2O.C10H8BrNO2.C9H18N2O2.C3H3F5O3S.Cl3OP/c1-19(2,3)26-18(24)22-9-7-21(8-10-22)16-12-20-17(23)14-6-5-13(25-4)11-15(14)16;2*1-23-11-2-3-12-13(8-11)14(9-20-16(12)17)22-6-4-21(5-7-22)10-15(18)19;1-19-11-5-6-12-13(9-11)14(10-17-15(12)16)18-7-3-2-4-8-18;1-14-6-2-3-7-8(4-6)9(11)5-12-10(7)13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;4-2(5)1-11-12(9,10)3(6,7)8;1-5(2,3)4/h5-6,11-12H,7-10H2,1-4H3,(H,20,23);2*2-3,8-9,15H,4-7,10H2,1H3;5-6,9-10H,2-4,7-8H2,1H3;2-5H,1H3,(H,12,13);10H,4-7H2,1-3H3;2H,1H2;.
What are the key properties of 4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride?
4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride has a molecular weight of 2127.55 g/mol, XLogP of 20.10, 16 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methoxy-2H-isoquinolin-1-one;tert-butyl 4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline);1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;phosphoryl trichloride is sourced from PubChem (CID 160691496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).