4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide

C83H83BrCl2N10O16 — CID 159224243

IUPAC4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide
SMILESCOc1ccc2c(=O)[nH]cc(Br)c2c1.COc1ccc2c(=O)[nH]cc(N3CCOCC3)c2c1.COc1ccc2c(=O)[nH]ccc2c1.COc1ccc2c(Cl)ccc(N3CCOCC3)c2c1.COc1ccc2c(Cl)ncc(N3CCOCC3)c2c1.COc1cccc(/C=C/C(=O)N=[N+]=[N-])c1.COc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H16ClNO2.C14H15ClN2O2.C14H16N2O3.C10H8BrNO2.C10H9N3O2.C10H9NO2.C10H10O3/c1-18-11-2-3-12-13(10-11)15(5-4-14(12)16)17-6-8-19-9-7-17;1-18-10-2-3-11-12(8-10)13(9-16-14(11)15)17-4-6-19-7-5-17;1-18-10-2-3-11-12(8-10)13(9-15-14(11)17)16-4-6-19-7-5-16;1-14-6-2-3-7-8(4-6)9(11)5-12-10(7)13;1-15-9-4-2-3-8(7-9)5-6-10(14)12-13-11;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12;1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-5,10H,6-9H2,1H3;2-3,8-9H,4-7H2,1H3;2-3,8-9H,4-7H2,1H3,(H,15,17);2-5H,1H3,(H,12,13);2-7H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3,(H,11,12)/b;;;;6-5+;;6-5+
InChIKeyKSBVWDWDHSACMO-FNKSURTHSA-N
MW1627.44 g/mol
LogP15.62
Rot. Bonds14

About 4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide

4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide (PubChem CID 159224243) has the molecular formula C83H83BrCl2N10O16 and a molecular weight of 1627.44 g/mol. Its IUPAC name is 4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide.

Molecular Properties

Compound Name4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide
PubChem CID159224243
Molecular FormulaC83H83BrCl2N10O16
Molecular Weight1627.44 g/mol
Exact Mass1624.45
IUPAC Name4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide
SMILESCOc1ccc2c(=O)[nH]cc(Br)c2c1.COc1ccc2c(=O)[nH]cc(N3CCOCC3)c2c1.COc1ccc2c(=O)[nH]ccc2c1.COc1ccc2c(Cl)ccc(N3CCOCC3)c2c1.COc1ccc2c(Cl)ncc(N3CCOCC3)c2c1.COc1cccc(/C=C/C(=O)N=[N+]=[N-])c1.COc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H16ClNO2.C14H15ClN2O2.C14H16N2O3.C10H8BrNO2.C10H9N3O2.C10H9NO2.C10H10O3/c1-18-11-2-3-12-13(10-11)15(5-4-14(12)16)17-6-8-19-9-7-17;1-18-10-2-3-11-12(8-10)13(9-16-14(11)15)17-4-6-19-7-5-17;1-18-10-2-3-11-12(8-10)13(9-15-14(11)17)16-4-6-19-7-5-16;1-14-6-2-3-7-8(4-6)9(11)5-12-10(7)13;1-15-9-4-2-3-8(7-9)5-6-10(14)12-13-11;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12;1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-5,10H,6-9H2,1H3;2-3,8-9H,4-7H2,1H3;2-3,8-9H,4-7H2,1H3,(H,15,17);2-5H,1H3,(H,12,13);2-7H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3,(H,11,12)/b;;;;6-5+;;6-5+
InChIKeyKSBVWDWDHSACMO-FNKSURTHSA-N
XLogP15.62
TPSA316.62 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001627.44
LogP ≤ 515.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide?
The IUPAC name of 4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide (CID 159224243) is 4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide.
What is the SMILES notation for 4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide?
The canonical SMILES for 4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide is COc1ccc2c(=O)[nH]cc(Br)c2c1.COc1ccc2c(=O)[nH]cc(N3CCOCC3)c2c1.COc1ccc2c(=O)[nH]ccc2c1.COc1ccc2c(Cl)ccc(N3CCOCC3)c2c1.COc1ccc2c(Cl)ncc(N3CCOCC3)c2c1.COc1cccc(/C=C/C(=O)N=[N+]=[N-])c1.COc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of 4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide?
The InChIKey is KSBVWDWDHSACMO-FNKSURTHSA-N. The full InChI is InChI=1S/C15H16ClNO2.C14H15ClN2O2.C14H16N2O3.C10H8BrNO2.C10H9N3O2.C10H9NO2.C10H10O3/c1-18-11-2-3-12-13(10-11)15(5-4-14(12)16)17-6-8-19-9-7-17;1-18-10-2-3-11-12(8-10)13(9-16-14(11)15)17-4-6-19-7-5-17;1-18-10-2-3-11-12(8-10)13(9-15-14(11)17)16-4-6-19-7-5-16;1-14-6-2-3-7-8(4-6)9(11)5-12-10(7)13;1-15-9-4-2-3-8(7-9)5-6-10(14)12-13-11;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12;1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-5,10H,6-9H2,1H3;2-3,8-9H,4-7H2,1H3;2-3,8-9H,4-7H2,1H3,(H,15,17);2-5H,1H3,(H,12,13);2-7H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3,(H,11,12)/b;;;;6-5+;;6-5+.
What are the key properties of 4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide?
4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide has a molecular weight of 1627.44 g/mol, XLogP of 15.62, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methoxy-2H-isoquinolin-1-one;4-(1-chloro-6-methoxyisoquinolin-4-yl)morpholine;4-(4-chloro-7-methoxynaphthalen-1-yl)morpholine;6-methoxy-2H-isoquinolin-1-one;6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide is sourced from PubChem (CID 159224243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).