(Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C37H40F2N4O5 — CID 144729343

IUPAC(Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCC.COc1cccc(-c2cccc3c2CCN(C)C3C(=O)Nc2ccc(C(=O)O)cc2)c1F.Cc1cccc(N/C=C(\N)C=O)c1F
InChIInChI=1S/C25H23FN2O4.C10H11FN2O.C2H6/c1-28-14-13-18-17(19-6-4-8-21(32-2)22(19)26)5-3-7-20(18)23(28)24(29)27-16-11-9-15(10-12-16)25(30)31;1-7-3-2-4-9(10(7)11)13-5-8(12)6-14;1-2/h3-12,23H,13-14H2,1-2H3,(H,27,29)(H,30,31);2-6,13H,12H2,1H3;1-2H3/b;8-5-;
InChIKeyCQEMHCCATKMYDV-QBBOVCHSSA-N
MW658.75 g/mol
LogP6.94
Rot. Bonds8

About (Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

(Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 144729343) has the molecular formula C37H40F2N4O5 and a molecular weight of 658.75 g/mol. Its IUPAC name is (Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name(Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID144729343
Molecular FormulaC37H40F2N4O5
Molecular Weight658.75 g/mol
Exact Mass658.30
IUPAC Name(Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCC.COc1cccc(-c2cccc3c2CCN(C)C3C(=O)Nc2ccc(C(=O)O)cc2)c1F.Cc1cccc(N/C=C(\N)C=O)c1F
InChIInChI=1S/C25H23FN2O4.C10H11FN2O.C2H6/c1-28-14-13-18-17(19-6-4-8-21(32-2)22(19)26)5-3-7-20(18)23(28)24(29)27-16-11-9-15(10-12-16)25(30)31;1-7-3-2-4-9(10(7)11)13-5-8(12)6-14;1-2/h3-12,23H,13-14H2,1-2H3,(H,27,29)(H,30,31);2-6,13H,12H2,1H3;1-2H3/b;8-5-;
InChIKeyCQEMHCCATKMYDV-QBBOVCHSSA-N
XLogP6.94
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

4-(2-fluoro-3-methoxyphenyl)-3-methylbenzoic acid
CID 53226448
4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121360914
4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 139550942
4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 123771373
4-[[2-[(E)-3-[5-chloro-2-(pentazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 71549127
4-[[2-[(E)-3-[2-fluoro-3-methyl-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 163628047
N-(2-fluoro-3-methoxyphenyl)-4-methylbenzamide
CID 142437352
2,6-dimethoxy-N-[4-[(2-methylphenyl)carbamoyl]phenyl]benzamide
CID 142804897
4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 156572047
(2-fluoro-3-methoxyphenyl)carbamic acid
CID 66876605
4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121348967
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of (Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 144729343) is (Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for (Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for (Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CC.COc1cccc(-c2cccc3c2CCN(C)C3C(=O)Nc2ccc(C(=O)O)cc2)c1F.Cc1cccc(N/C=C(\N)C=O)c1F.
What is the InChIKey of (Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is CQEMHCCATKMYDV-QBBOVCHSSA-N. The full InChI is InChI=1S/C25H23FN2O4.C10H11FN2O.C2H6/c1-28-14-13-18-17(19-6-4-8-21(32-2)22(19)26)5-3-7-20(18)23(28)24(29)27-16-11-9-15(10-12-16)25(30)31;1-7-3-2-4-9(10(7)11)13-5-8(12)6-14;1-2/h3-12,23H,13-14H2,1-2H3,(H,27,29)(H,30,31);2-6,13H,12H2,1H3;1-2H3/b;8-5-;.
What are the key properties of (Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
(Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 658.75 g/mol, XLogP of 6.94, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 144729343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).