4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid

C37H31ClFN7O5 — CID 123303825

IUPAC4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
SMILESCNC(=O)c1ccc(-c2cccc3c2CC(C)(C)N(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C37H31ClFN7O5/c1-37(2)19-28-25(21-7-9-22(10-8-21)34(48)40-3)5-4-6-26(28)33(35(49)42-24-13-11-23(12-14-24)36(50)51)46(37)31(47)18-15-27-30(45-20-41-43-44-45)17-16-29(38)32(27)39/h4-18,20,33H,19H2,1-3H3,(H,40,48)(H,42,49)(H,50,51)
InChIKeyMMEBSGVRDWRLTN-UHFFFAOYSA-N
MW708.15 g/mol
LogP5.74
Rot. Bonds8

About 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 123303825) has the molecular formula C37H31ClFN7O5 and a molecular weight of 708.15 g/mol. Its IUPAC name is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID123303825
Molecular FormulaC37H31ClFN7O5
Molecular Weight708.15 g/mol
Exact Mass707.21
IUPAC Name4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
SMILESCNC(=O)c1ccc(-c2cccc3c2CC(C)(C)N(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C37H31ClFN7O5/c1-37(2)19-28-25(21-7-9-22(10-8-21)34(48)40-3)5-4-6-26(28)33(35(49)42-24-13-11-23(12-14-24)36(50)51)46(37)31(47)18-15-27-30(45-20-41-43-44-45)17-16-29(38)32(27)39/h4-18,20,33H,19H2,1-3H3,(H,40,48)(H,42,49)(H,50,51)
InChIKeyMMEBSGVRDWRLTN-UHFFFAOYSA-N
XLogP5.74
TPSA159.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.15
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid (CID 123303825) is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid is CNC(=O)c1ccc(-c2cccc3c2CC(C)(C)N(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is MMEBSGVRDWRLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31ClFN7O5/c1-37(2)19-28-25(21-7-9-22(10-8-21)34(48)40-3)5-4-6-26(28)33(35(49)42-24-13-11-23(12-14-24)36(50)51)46(37)31(47)18-15-27-30(45-20-41-43-44-45)17-16-29(38)32(27)39/h4-18,20,33H,19H2,1-3H3,(H,40,48)(H,42,49)(H,50,51).
What are the key properties of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 708.15 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 123303825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).