disodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;phosphoryl trichloride

C73H91BrCl5F7N11Na2O17PS — CID 160736207

IUPACdisodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;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.O=CO[O-].O=P(Cl)(Cl)Cl.O=S(=O)(OCC(F)F)C(F)(F)F.[H-].[Na+].[Na+]
InChIInChI=1S/C19H25N3O4.C16H18ClF2N3O.C15H17ClN2O.C10H8BrNO2.C9H18N2O2.C3H3F5O3S.CH2O3.Cl3OP.2Na.H/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;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;2-1-4-3;1-5(2,3)4;;;/h5-6,11-12H,7-10H2,1-4H3,(H,20,23);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;1,3H;;;;/q;;;;;;;;2*+1;-1/p-1
InChIKeyVBTFMHGFMZUDDY-UHFFFAOYSA-M
MW1893.77 g/mol
LogP9.37
Rot. Bonds13

About disodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;phosphoryl trichloride

disodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;phosphoryl trichloride (PubChem CID 160736207) has the molecular formula C73H91BrCl5F7N11Na2O17PS and a molecular weight of 1893.77 g/mol. Its IUPAC name is disodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;phosphoryl trichloride.

Molecular Properties

Compound Namedisodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;phosphoryl trichloride
PubChem CID160736207
Molecular FormulaC73H91BrCl5F7N11Na2O17PS
Molecular Weight1893.77 g/mol
Exact Mass1889.34
IUPAC Namedisodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;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.O=CO[O-].O=P(Cl)(Cl)Cl.O=S(=O)(OCC(F)F)C(F)(F)F.[H-].[Na+].[Na+]
InChIInChI=1S/C19H25N3O4.C16H18ClF2N3O.C15H17ClN2O.C10H8BrNO2.C9H18N2O2.C3H3F5O3S.CH2O3.Cl3OP.2Na.H/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;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;2-1-4-3;1-5(2,3)4;;;/h5-6,11-12H,7-10H2,1-4H3,(H,20,23);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;1,3H;;;;/q;;;;;;;;2*+1;-1/p-1
InChIKeyVBTFMHGFMZUDDY-UHFFFAOYSA-M
XLogP9.37
TPSA322.29 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001893.77
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze disodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;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 disodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;phosphoryl trichloride?
The IUPAC name of disodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;phosphoryl trichloride (CID 160736207) is disodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;phosphoryl trichloride.
What is the SMILES notation for disodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;phosphoryl trichloride?
The canonical SMILES for disodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;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.O=CO[O-].O=P(Cl)(Cl)Cl.O=S(=O)(OCC(F)F)C(F)(F)F.[H-].[Na+].[Na+].
What is the InChIKey of disodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;phosphoryl trichloride?
The InChIKey is VBTFMHGFMZUDDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25N3O4.C16H18ClF2N3O.C15H17ClN2O.C10H8BrNO2.C9H18N2O2.C3H3F5O3S.CH2O3.Cl3OP.2Na.H/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;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;2-1-4-3;1-5(2,3)4;;;/h5-6,11-12H,7-10H2,1-4H3,(H,20,23);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;1,3H;;;;/q;;;;;;;;2*+1;-1/p-1.
What are the key properties of disodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;phosphoryl trichloride?
disodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;phosphoryl trichloride has a molecular weight of 1893.77 g/mol, XLogP of 9.37, 13 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;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;1-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinoline;1-chloro-6-methoxy-4-piperidin-1-ylisoquinoline;2,2-difluoroethyl trifluoromethanesulfonate;hydride;oxido formate;phosphoryl trichloride is sourced from PubChem (CID 160736207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).