9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C75H84BBr2N9O12S — CID 161131902

IUPAC9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESC1COCCN1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CS(=O)(=O)OCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12.O=c1[nH]ccc2cc(CN3CCOCC3)c3ccc(-c4ccc(CN5CCOCC5)cc4)cc3c12.O=c1[nH]ccc2cc(CN3CCOCC3)c3ccc(Br)cc3c12
InChIInChI=1S/C29H31N3O3.C18H17BrN2O2.C15H12BrNO4S.C9H15BN2O2.C4H9NO/c33-29-28-24(7-8-30-29)17-25(20-32-11-15-35-16-12-32)26-6-5-23(18-27(26)28)22-3-1-21(2-4-22)19-31-9-13-34-14-10-31;19-14-1-2-15-13(11-21-5-7-23-8-6-21)9-12-3-4-20-18(22)17(12)16(15)10-14;1-22(19,20)21-8-10-6-9-4-5-17-15(18)14(9)13-7-11(16)2-3-12(10)13;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-3-6-4-2-5-1/h1-8,17-18H,9-16,19-20H2,(H,30,33);1-4,9-10H,5-8,11H2,(H,20,22);2-7H,8H2,1H3,(H,17,18);5-6H,1-4H3,(H,11,12);5H,1-4H2
InChIKeyUMHKKKIALAAQTM-UHFFFAOYSA-N
MW1506.23 g/mol
LogP10.52
Rot. Bonds11

About 9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 161131902) has the molecular formula C75H84BBr2N9O12S and a molecular weight of 1506.23 g/mol. Its IUPAC name is 9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID161131902
Molecular FormulaC75H84BBr2N9O12S
Molecular Weight1506.23 g/mol
Exact Mass1503.44
IUPAC Name9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESC1COCCN1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CS(=O)(=O)OCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12.O=c1[nH]ccc2cc(CN3CCOCC3)c3ccc(-c4ccc(CN5CCOCC5)cc4)cc3c12.O=c1[nH]ccc2cc(CN3CCOCC3)c3ccc(Br)cc3c12
InChIInChI=1S/C29H31N3O3.C18H17BrN2O2.C15H12BrNO4S.C9H15BN2O2.C4H9NO/c33-29-28-24(7-8-30-29)17-25(20-32-11-15-35-16-12-32)26-6-5-23(18-27(26)28)22-3-1-21(2-4-22)19-31-9-13-34-14-10-31;19-14-1-2-15-13(11-21-5-7-23-8-6-21)9-12-3-4-20-18(22)17(12)16(15)10-14;1-22(19,20)21-8-10-6-9-4-5-17-15(18)14(9)13-7-11(16)2-3-12(10)13;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-3-6-4-2-5-1/h1-8,17-18H,9-16,19-20H2,(H,30,33);1-4,9-10H,5-8,11H2,(H,20,22);2-7H,8H2,1H3,(H,17,18);5-6H,1-4H3,(H,11,12);5H,1-4H2
InChIKeyUMHKKKIALAAQTM-UHFFFAOYSA-N
XLogP10.52
TPSA247.76 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001506.23
LogP ≤ 510.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 161131902) is 9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is C1COCCN1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CS(=O)(=O)OCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12.O=c1[nH]ccc2cc(CN3CCOCC3)c3ccc(-c4ccc(CN5CCOCC5)cc4)cc3c12.O=c1[nH]ccc2cc(CN3CCOCC3)c3ccc(Br)cc3c12.
What is the InChIKey of 9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is UMHKKKIALAAQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3.C18H17BrN2O2.C15H12BrNO4S.C9H15BN2O2.C4H9NO/c33-29-28-24(7-8-30-29)17-25(20-32-11-15-35-16-12-32)26-6-5-23(18-27(26)28)22-3-1-21(2-4-22)19-31-9-13-34-14-10-31;19-14-1-2-15-13(11-21-5-7-23-8-6-21)9-12-3-4-20-18(22)17(12)16(15)10-14;1-22(19,20)21-8-10-6-9-4-5-17-15(18)14(9)13-7-11(16)2-3-12(10)13;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-3-6-4-2-5-1/h1-8,17-18H,9-16,19-20H2,(H,30,33);1-4,9-10H,5-8,11H2,(H,20,22);2-7H,8H2,1H3,(H,17,18);5-6H,1-4H3,(H,11,12);5H,1-4H2.
What are the key properties of 9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1506.23 g/mol, XLogP of 10.52, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 161131902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).