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

C32H28ClFN8O5 — CID 118796705

IUPAC4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3cccc(C(=O)N4CCNCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C32H28ClFN8O5/c33-25-9-10-26(42-18-36-38-39-42)24(28(25)34)8-11-27(43)41-15-12-21-22(2-1-3-23(21)31(45)40-16-13-35-14-17-40)29(41)30(44)37-20-6-4-19(5-7-20)32(46)47/h1-11,18,29,35H,12-17H2,(H,37,44)(H,46,47)/b11-8+
InChIKeyXKWZYAFKMNRDDU-DHZHZOJOSA-N
MW659.08 g/mol
LogP2.98
Rot. Bonds7

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

4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 118796705) has the molecular formula C32H28ClFN8O5 and a molecular weight of 659.08 g/mol. Its IUPAC name is 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID118796705
Molecular FormulaC32H28ClFN8O5
Molecular Weight659.08 g/mol
Exact Mass658.19
IUPAC Name4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3cccc(C(=O)N4CCNCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C32H28ClFN8O5/c33-25-9-10-26(42-18-36-38-39-42)24(28(25)34)8-11-27(43)41-15-12-21-22(2-1-3-23(21)31(45)40-16-13-35-14-17-40)29(41)30(44)37-20-6-4-19(5-7-20)32(46)47/h1-11,18,29,35H,12-17H2,(H,37,44)(H,46,47)/b11-8+
InChIKeyXKWZYAFKMNRDDU-DHZHZOJOSA-N
XLogP2.98
TPSA162.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.08
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 118796705) is 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2c3cccc(C(=O)N4CCNCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.
What is the InChIKey of 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is XKWZYAFKMNRDDU-DHZHZOJOSA-N. The full InChI is InChI=1S/C32H28ClFN8O5/c33-25-9-10-26(42-18-36-38-39-42)24(28(25)34)8-11-27(43)41-15-12-21-22(2-1-3-23(21)31(45)40-16-13-35-14-17-40)29(41)30(44)37-20-6-4-19(5-7-20)32(46)47/h1-11,18,29,35H,12-17H2,(H,37,44)(H,46,47)/b11-8+.
What are the key properties of 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 659.08 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118796705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).