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

C90H82BrCl2F8N11O18 — CID 158405440

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

4-bromo-7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide (PubChem CID 158405440) has the molecular formula C90H82BrCl2F8N11O18 and a molecular weight of 1908.50 g/mol. Its IUPAC name is 4-bromo-7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide.

Molecular Properties

• Compound Name: 4-bromo-7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide
• PubChem CID: 158405440
• Molecular Formula: C90H82BrCl2F8N11O18
• Molecular Weight: 1908.50 g/mol
• Exact Mass: 1905.43
• IUPAC Name: 4-bromo-7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide
• SMILES: COc1cc(/C=C/C(=O)N=[N+]=[N-])ccc1F.COc1cc(/C=C/C(=O)O)ccc1F.COc1cc(C=O)ccc1F.COc1cc2c(Br)c[nH]c(=O)c2cc1F.COc1cc2c(N3CCOCC3)c[nH]c(=O)c2cc1F.COc1cc2c(N3CCOCC3)cnc(Cl)c2cc1F.COc1cc2c(N3CCOCC3)cnc(Cl)c2cc1F.COc1cc2cc[nH]c(=O)c2cc1F
• InChI: InChI=1S/2C14H14ClFN2O2.C14H15FN2O3.C10H7BrFNO2.C10H8FN3O2.C10H8FNO2.C10H9FO3.C8H7FO2/c2*1-19-13-7-9-10(6-11(13)16)14(15)17-8-12(9)18-2-4-20-5-3-18;1-19-13-7-9-10(6-11(13)15)14(18)16-8-12(9)17-2-4-20-5-3-17;1-15-9-3-5-6(2-8(9)12)10(14)13-4-7(5)11;1-16-9-6-7(2-4-8(9)11)3-5-10(15)13-14-12;1-14-9-4-6-2-3-12-10(13)7(6)5-8(9)11;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-11-8-4-6(5-10)2-3-7(8)9/h2*6-8H,2-5H2,1H3;6-8H,2-5H2,1H3,(H,16,18);2-4H,1H3,(H,13,14);2-6H,1H3;2-5H,1H3,(H,12,13);2-6H,1H3,(H,12,13);2-5H,1H3/b;;;;5-3+;;5-3+
• InChIKey: GYQASIWHHLMKNW-NPKPKEHKSA-N
• XLogP: 17.63
• TPSA: 355.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1908.50
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide?

The IUPAC name of 4-bromo-7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide (CID 158405440) is 4-bromo-7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide.

What is the SMILES notation for 4-bromo-7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide?

The canonical SMILES for 4-bromo-7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide is COc1cc(/C=C/C(=O)N=[N+]=[N-])ccc1F.COc1cc(/C=C/C(=O)O)ccc1F.COc1cc(C=O)ccc1F.COc1cc2c(Br)c[nH]c(=O)c2cc1F.COc1cc2c(N3CCOCC3)c[nH]c(=O)c2cc1F.COc1cc2c(N3CCOCC3)cnc(Cl)c2cc1F.COc1cc2c(N3CCOCC3)cnc(Cl)c2cc1F.COc1cc2cc[nH]c(=O)c2cc1F.

What is the InChIKey of 4-bromo-7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide?

The InChIKey is GYQASIWHHLMKNW-NPKPKEHKSA-N. The full InChI is InChI=1S/2C14H14ClFN2O2.C14H15FN2O3.C10H7BrFNO2.C10H8FN3O2.C10H8FNO2.C10H9FO3.C8H7FO2/c2*1-19-13-7-9-10(6-11(13)16)14(15)17-8-12(9)18-2-4-20-5-3-18;1-19-13-7-9-10(6-11(13)15)14(18)16-8-12(9)17-2-4-20-5-3-17;1-15-9-3-5-6(2-8(9)12)10(14)13-4-7(5)11;1-16-9-6-7(2-4-8(9)11)3-5-10(15)13-14-12;1-14-9-4-6-2-3-12-10(13)7(6)5-8(9)11;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-11-8-4-6(5-10)2-3-7(8)9/h2*6-8H,2-5H2,1H3;6-8H,2-5H2,1H3,(H,16,18);2-4H,1H3,(H,13,14);2-6H,1H3;2-5H,1H3,(H,12,13);2-6H,1H3,(H,12,13);2-5H,1H3/b;;;;5-3+;;5-3+;.

What are the key properties of 4-bromo-7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide?

4-bromo-7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide has a molecular weight of 1908.50 g/mol, XLogP of 17.63, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide is sourced from PubChem (CID 158405440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).