4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C36H29ClFN7O5 — CID 123387087

IUPAC4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H29ClFN7O5/c1-2-39-34(47)22-8-6-21(7-9-22)25-4-3-5-27-26(25)18-19-44(33(27)35(48)41-24-12-10-23(11-13-24)36(49)50)31(46)17-14-28-30(45-20-40-42-43-45)16-15-29(37)32(28)38/h3-17,20,33H,2,18-19H2,1H3,(H,39,47)(H,41,48)(H,49,50)
InChIKeyMLSMPZULUKCFKZ-UHFFFAOYSA-N
MW694.12 g/mol
LogP5.35
Rot. Bonds9

About 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 123387087) has the molecular formula C36H29ClFN7O5 and a molecular weight of 694.12 g/mol. Its IUPAC name is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID123387087
Molecular FormulaC36H29ClFN7O5
Molecular Weight694.12 g/mol
Exact Mass693.19
IUPAC Name4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H29ClFN7O5/c1-2-39-34(47)22-8-6-21(7-9-22)25-4-3-5-27-26(25)18-19-44(33(27)35(48)41-24-12-10-23(11-13-24)36(49)50)31(46)17-14-28-30(45-20-40-42-43-45)16-15-29(37)32(28)38/h3-17,20,33H,2,18-19H2,1H3,(H,39,47)(H,41,48)(H,49,50)
InChIKeyMLSMPZULUKCFKZ-UHFFFAOYSA-N
XLogP5.35
TPSA159.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.12
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 123387087) is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-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]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CCNC(=O)c1ccc(-c2cccc3c2CCN(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]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is MLSMPZULUKCFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29ClFN7O5/c1-2-39-34(47)22-8-6-21(7-9-22)25-4-3-5-27-26(25)18-19-44(33(27)35(48)41-24-12-10-23(11-13-24)36(49)50)31(46)17-14-28-30(45-20-40-42-43-45)16-15-29(37)32(28)38/h3-17,20,33H,2,18-19H2,1H3,(H,39,47)(H,41,48)(H,49,50).
What are the key properties of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 694.12 g/mol, XLogP of 5.35, 9 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]-5-[4-(ethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 123387087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).