N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline

C30H43ClF2N4O3 — CID 143763638

IUPACN-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline
SMILESCC.CC[C@H](O)C[C@H](CNC(C)=O)N(C)C.Cc1cc2cc(F)ccc2cn1.O=CNCc1cccc(F)c1Cl
InChIInChI=1S/C10H8FN.C10H22N2O2.C8H7ClFNO.C2H6/c1-7-4-9-5-10(11)3-2-8(9)6-12-7;1-5-10(14)6-9(12(3)4)7-11-8(2)13;9-8-6(4-11-5-12)2-1-3-7(8)10;1-2/h2-6H,1H3;9-10,14H,5-7H2,1-4H3,(H,11,13);1-3,5H,4H2,(H,11,12);1-2H3/t;9-,10+;;/m.1../s1
InChIKeyKQDRSSQUYMOFGK-DJVWHSSASA-N
MW581.15 g/mol
LogP5.65
Rot. Bonds9

About N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline

N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline (PubChem CID 143763638) has the molecular formula C30H43ClF2N4O3 and a molecular weight of 581.15 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline
PubChem CID143763638
Molecular FormulaC30H43ClF2N4O3
Molecular Weight581.15 g/mol
Exact Mass580.30
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline
SMILESCC.CC[C@H](O)C[C@H](CNC(C)=O)N(C)C.Cc1cc2cc(F)ccc2cn1.O=CNCc1cccc(F)c1Cl
InChIInChI=1S/C10H8FN.C10H22N2O2.C8H7ClFNO.C2H6/c1-7-4-9-5-10(11)3-2-8(9)6-12-7;1-5-10(14)6-9(12(3)4)7-11-8(2)13;9-8-6(4-11-5-12)2-1-3-7(8)10;1-2/h2-6H,1H3;9-10,14H,5-7H2,1-4H3,(H,11,13);1-3,5H,4H2,(H,11,12);1-2H3/t;9-,10+;;/m.1../s1
InChIKeyKQDRSSQUYMOFGK-DJVWHSSASA-N
XLogP5.65
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.15
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline (CID 143763638) is N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline is CC.CC[C@H](O)C[C@H](CNC(C)=O)N(C)C.Cc1cc2cc(F)ccc2cn1.O=CNCc1cccc(F)c1Cl.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline?
The InChIKey is KQDRSSQUYMOFGK-DJVWHSSASA-N. The full InChI is InChI=1S/C10H8FN.C10H22N2O2.C8H7ClFNO.C2H6/c1-7-4-9-5-10(11)3-2-8(9)6-12-7;1-5-10(14)6-9(12(3)4)7-11-8(2)13;9-8-6(4-11-5-12)2-1-3-7(8)10;1-2/h2-6H,1H3;9-10,14H,5-7H2,1-4H3,(H,11,13);1-3,5H,4H2,(H,11,12);1-2H3/t;9-,10+;;/m.1../s1.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline?
N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline has a molecular weight of 581.15 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline is sourced from PubChem (CID 143763638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).