1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide

C68H53ClF9N7O12 — CID 158815735

IUPAC1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide
SMILESCOc1cc(/C=C/C(=O)N=[N+]=[N-])ccc1F.COc1cc(/C=C/C(=O)O)ccc1F.COc1cc(C=O)ccc1F.COc1cc2cc[nH]c(=O)c2cc1F.COc1cc2ccnc(Cl)c2cc1F.COc1cc2ccnc(F)c2cc1F.COc1cc2ccnc(F)c2cc1F
InChIInChI=1S/C10H7ClFNO.2C10H7F2NO.C10H8FN3O2.C10H8FNO2.C10H9FO3.C8H7FO2/c1-14-9-4-6-2-3-13-10(11)7(6)5-8(9)12;2*1-14-9-4-6-2-3-13-10(12)7(6)5-8(9)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/h3*2-5H,1H3;2-6H,1H3;2-5H,1H3,(H,12,13);2-6H,1H3,(H,12,13);2-5H,1H3/b;;;5-3+;;5-3+;
InChIKeyIVFYPQPRVTWHQZ-PIXJDWNNSA-N
MW1366.64 g/mol
LogP16.02
Rot. Bonds12

About 1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide

1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-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 158815735) has the molecular formula C68H53ClF9N7O12 and a molecular weight of 1366.64 g/mol. Its IUPAC name is 1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-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 Name1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-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 CID158815735
Molecular FormulaC68H53ClF9N7O12
Molecular Weight1366.64 g/mol
Exact Mass1365.33
IUPAC Name1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide
SMILESCOc1cc(/C=C/C(=O)N=[N+]=[N-])ccc1F.COc1cc(/C=C/C(=O)O)ccc1F.COc1cc(C=O)ccc1F.COc1cc2cc[nH]c(=O)c2cc1F.COc1cc2ccnc(Cl)c2cc1F.COc1cc2ccnc(F)c2cc1F.COc1cc2ccnc(F)c2cc1F
InChIInChI=1S/C10H7ClFNO.2C10H7F2NO.C10H8FN3O2.C10H8FNO2.C10H9FO3.C8H7FO2/c1-14-9-4-6-2-3-13-10(11)7(6)5-8(9)12;2*1-14-9-4-6-2-3-13-10(12)7(6)5-8(9)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/h3*2-5H,1H3;2-6H,1H3;2-5H,1H3,(H,12,13);2-6H,1H3,(H,12,13);2-5H,1H3/b;;;5-3+;;5-3+;
InChIKeyIVFYPQPRVTWHQZ-PIXJDWNNSA-N
XLogP16.02
TPSA256.34 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.64
LogP ≤ 516.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-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 1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-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 158815735) is 1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-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 1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-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 1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-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.COc1cc2cc[nH]c(=O)c2cc1F.COc1cc2ccnc(Cl)c2cc1F.COc1cc2ccnc(F)c2cc1F.COc1cc2ccnc(F)c2cc1F.
What is the InChIKey of 1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-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 IVFYPQPRVTWHQZ-PIXJDWNNSA-N. The full InChI is InChI=1S/C10H7ClFNO.2C10H7F2NO.C10H8FN3O2.C10H8FNO2.C10H9FO3.C8H7FO2/c1-14-9-4-6-2-3-13-10(11)7(6)5-8(9)12;2*1-14-9-4-6-2-3-13-10(12)7(6)5-8(9)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/h3*2-5H,1H3;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 1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide?
1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-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 1366.64 g/mol, XLogP of 16.02, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-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 158815735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).