4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid

C32H27ClFN7O5 — CID 146857197

IUPAC4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)C2c3ccnc(N4CCCCC4=O)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C32H27ClFN7O5/c33-24-9-10-25(41-18-36-37-38-41)23(29(24)34)8-11-28(44)39-16-13-22-21(12-14-35-31(22)40-15-2-1-3-27(40)43)30(39)26(42)17-19-4-6-20(7-5-19)32(45)46/h4-12,14,18,30H,1-3,13,15-17H2,(H,45,46)/b11-8+
InChIKeySJVIDQXFKJIAGX-DHZHZOJOSA-N
MW644.06 g/mol
LogP4.02
Rot. Bonds8

About 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 146857197) has the molecular formula C32H27ClFN7O5 and a molecular weight of 644.06 g/mol. Its IUPAC name is 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID146857197
Molecular FormulaC32H27ClFN7O5
Molecular Weight644.06 g/mol
Exact Mass643.17
IUPAC Name4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)C2c3ccnc(N4CCCCC4=O)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C32H27ClFN7O5/c33-24-9-10-25(41-18-36-37-38-41)23(29(24)34)8-11-28(44)39-16-13-22-21(12-14-35-31(22)40-15-2-1-3-27(40)43)30(39)26(42)17-19-4-6-20(7-5-19)32(45)46/h4-12,14,18,30H,1-3,13,15-17H2,(H,45,46)/b11-8+
InChIKeySJVIDQXFKJIAGX-DHZHZOJOSA-N
XLogP4.02
TPSA151.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.06
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid (CID 146857197) is 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid is O=C(O)c1ccc(CC(=O)C2c3ccnc(N4CCCCC4=O)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.
What is the InChIKey of 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is SJVIDQXFKJIAGX-DHZHZOJOSA-N. The full InChI is InChI=1S/C32H27ClFN7O5/c33-24-9-10-25(41-18-36-37-38-41)23(29(24)34)8-11-28(44)39-16-13-22-21(12-14-35-31(22)40-15-2-1-3-27(40)43)30(39)26(42)17-19-4-6-20(7-5-19)32(45)46/h4-12,14,18,30H,1-3,13,15-17H2,(H,45,46)/b11-8+.
What are the key properties of 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid?
4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 644.06 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-oxopiperidin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 146857197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).