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

C58H47Cl4CsF8N3O13P — CID 157491384

IUPACcesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride
SMILESCOc1cc(/C=C/C(=O)O)ccc1F.COc1cc(/C=C/C(=O)O)ccc1F.COc1cc(C=O)ccc1F.COc1cc2cc[nH]c(=O)c2cc1F.COc1cc2ccnc(Cl)c2cc1F.COc1cc2ccnc(F)c2cc1F.O=P(Cl)(Cl)Cl.[Cs+].[F-]
InChIInChI=1S/C10H7ClFNO.C10H7F2NO.C10H8FNO2.2C10H9FO3.C8H7FO2.Cl3OP.Cs.FH/c1-14-9-4-6-2-3-13-10(11)7(6)5-8(9)12;1-14-9-4-6-2-3-13-10(12)7(6)5-8(9)11;1-14-9-4-6-2-3-12-10(13)7(6)5-8(9)11;2*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;1-5(2,3)4;;/h2*2-5H,1H3;2-5H,1H3,(H,12,13);2*2-6H,1H3,(H,12,13);2-5H,1H3;;;1H/q;;;;;;;+1;/p-1/b;;;2*5-3+;;;;
InChIKeyBXHWELMHCQEZCL-DYHVLYTPSA-M
MW1451.70 g/mol
LogP9.56
Rot. Bonds11

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

cesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride (PubChem CID 157491384) has the molecular formula C58H47Cl4CsF8N3O13P and a molecular weight of 1451.70 g/mol. Its IUPAC name is cesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride.

Molecular Properties

Compound Namecesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride
PubChem CID157491384
Molecular FormulaC58H47Cl4CsF8N3O13P
Molecular Weight1451.70 g/mol
Exact Mass1449.05
IUPAC Namecesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride
SMILESCOc1cc(/C=C/C(=O)O)ccc1F.COc1cc(/C=C/C(=O)O)ccc1F.COc1cc(C=O)ccc1F.COc1cc2cc[nH]c(=O)c2cc1F.COc1cc2ccnc(Cl)c2cc1F.COc1cc2ccnc(F)c2cc1F.O=P(Cl)(Cl)Cl.[Cs+].[F-]
InChIInChI=1S/C10H7ClFNO.C10H7F2NO.C10H8FNO2.2C10H9FO3.C8H7FO2.Cl3OP.Cs.FH/c1-14-9-4-6-2-3-13-10(11)7(6)5-8(9)12;1-14-9-4-6-2-3-13-10(12)7(6)5-8(9)11;1-14-9-4-6-2-3-12-10(13)7(6)5-8(9)11;2*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;1-5(2,3)4;;/h2*2-5H,1H3;2-5H,1H3,(H,12,13);2*2-6H,1H3,(H,12,13);2-5H,1H3;;;1H/q;;;;;;;+1;/p-1/b;;;2*5-3+;;;;
InChIKeyBXHWELMHCQEZCL-DYHVLYTPSA-M
XLogP9.56
TPSA222.76 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001451.70
LogP ≤ 59.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze cesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-4-iodo-6-methoxyisoquinoline;1-chloro-6-methoxyisoquinoline;1-chloro-6-methoxy-4-(trifluoromethyl)isoquinoline;4-iodo-6-methoxy-2H-isoquinolin-1-one;6-methoxy-2H-isoquinolin-1-one
CID 157587650
1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride
CID 159031504
4-chloro-6-methoxy-2H-isoquinolin-1-one;bis(1,4-dichloro-6-methoxyisoquinoline);6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide
CID 157407466
1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 157414676
1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid
CID 158052773
1-chloro-6-methoxy-3-phenylisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-phenyl-2H-isoquinolin-1-one;phosphoryl trichloride
CID 158078326
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
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
1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one
CID 158844615
1-chloro-7-fluoro-6-methoxyisoquinoline;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 159055031
1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide
CID 159304860
1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one
CID 159324429

Frequently Asked Questions

What is the IUPAC name of cesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride?
The IUPAC name of cesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride (CID 157491384) is cesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride.
What is the SMILES notation for cesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride?
The canonical SMILES for cesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride is COc1cc(/C=C/C(=O)O)ccc1F.COc1cc(/C=C/C(=O)O)ccc1F.COc1cc(C=O)ccc1F.COc1cc2cc[nH]c(=O)c2cc1F.COc1cc2ccnc(Cl)c2cc1F.COc1cc2ccnc(F)c2cc1F.O=P(Cl)(Cl)Cl.[Cs+].[F-].
What is the InChIKey of cesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride?
The InChIKey is BXHWELMHCQEZCL-DYHVLYTPSA-M. The full InChI is InChI=1S/C10H7ClFNO.C10H7F2NO.C10H8FNO2.2C10H9FO3.C8H7FO2.Cl3OP.Cs.FH/c1-14-9-4-6-2-3-13-10(11)7(6)5-8(9)12;1-14-9-4-6-2-3-13-10(12)7(6)5-8(9)11;1-14-9-4-6-2-3-12-10(13)7(6)5-8(9)11;2*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;1-5(2,3)4;;/h2*2-5H,1H3;2-5H,1H3,(H,12,13);2*2-6H,1H3,(H,12,13);2-5H,1H3;;;1H/q;;;;;;;+1;/p-1/b;;;2*5-3+;;;;.
What are the key properties of cesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride?
cesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride has a molecular weight of 1451.70 g/mol, XLogP of 9.56, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride is sourced from PubChem (CID 157491384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).