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

C31H24ClFN8O4 — CID 123642014

IUPAC4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCn1cc(-c2cccc3c2CCN(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C31H24ClFN8O4/c1-39-16-19(15-35-39)21-3-2-4-23-22(21)13-14-40(29(23)30(43)36-20-7-5-18(6-8-20)31(44)45)27(42)12-9-24-26(41-17-34-37-38-41)11-10-25(32)28(24)33/h2-12,15-17,29H,13-14H2,1H3,(H,36,43)(H,44,45)
InChIKeyIDOUIARWFOIWND-UHFFFAOYSA-N
MW627.04 g/mol
LogP4.33
Rot. Bonds7

About 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 123642014) has the molecular formula C31H24ClFN8O4 and a molecular weight of 627.04 g/mol. Its IUPAC name is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID123642014
Molecular FormulaC31H24ClFN8O4
Molecular Weight627.04 g/mol
Exact Mass626.16
IUPAC Name4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCn1cc(-c2cccc3c2CCN(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C31H24ClFN8O4/c1-39-16-19(15-35-39)21-3-2-4-23-22(21)13-14-40(29(23)30(43)36-20-7-5-18(6-8-20)31(44)45)27(42)12-9-24-26(41-17-34-37-38-41)11-10-25(32)28(24)33/h2-12,15-17,29H,13-14H2,1H3,(H,36,43)(H,44,45)
InChIKeyIDOUIARWFOIWND-UHFFFAOYSA-N
XLogP4.33
TPSA148.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.04
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 123642014) is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is Cn1cc(-c2cccc3c2CCN(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is IDOUIARWFOIWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClFN8O4/c1-39-16-19(15-35-39)21-3-2-4-23-22(21)13-14-40(29(23)30(43)36-20-7-5-18(6-8-20)31(44)45)27(42)12-9-24-26(41-17-34-37-38-41)11-10-25(32)28(24)33/h2-12,15-17,29H,13-14H2,1H3,(H,36,43)(H,44,45).
What are the key properties of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 627.04 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 123642014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).