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

C31H27ClFN7O5 — CID 148722371

IUPAC4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-morpholin-4-yl-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)C2c3ccnc(N4CCOCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C31H27ClFN7O5/c32-24-6-7-25(40-18-35-36-37-40)23(28(24)33)5-8-27(42)39-12-10-22-21(9-11-34-30(22)38-13-15-45-16-14-38)29(39)26(41)17-19-1-3-20(4-2-19)31(43)44/h1-9,11,18,29H,10,12-17H2,(H,43,44)/b8-5+
InChIKeyNZIGTFUXQCUDMI-VMPITWQZSA-N
MW632.05 g/mol
LogP3.34
Rot. Bonds8

About 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-morpholin-4-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-morpholin-4-yl-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 148722371) has the molecular formula C31H27ClFN7O5 and a molecular weight of 632.05 g/mol. Its IUPAC name is 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-morpholin-4-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-morpholin-4-yl-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID148722371
Molecular FormulaC31H27ClFN7O5
Molecular Weight632.05 g/mol
Exact Mass631.17
IUPAC Name4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-morpholin-4-yl-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)C2c3ccnc(N4CCOCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C31H27ClFN7O5/c32-24-6-7-25(40-18-35-36-37-40)23(28(24)33)5-8-27(42)39-12-10-22-21(9-11-34-30(22)38-13-15-45-16-14-38)29(39)26(41)17-19-1-3-20(4-2-19)31(43)44/h1-9,11,18,29H,10,12-17H2,(H,43,44)/b8-5+
InChIKeyNZIGTFUXQCUDMI-VMPITWQZSA-N
XLogP3.34
TPSA143.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.05
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-morpholin-4-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-morpholin-4-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-morpholin-4-yl-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid (CID 148722371) is 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-morpholin-4-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-morpholin-4-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-morpholin-4-yl-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid is O=C(O)c1ccc(CC(=O)C2c3ccnc(N4CCOCC4)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-morpholin-4-yl-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is NZIGTFUXQCUDMI-VMPITWQZSA-N. The full InChI is InChI=1S/C31H27ClFN7O5/c32-24-6-7-25(40-18-35-36-37-40)23(28(24)33)5-8-27(42)39-12-10-22-21(9-11-34-30(22)38-13-15-45-16-14-38)29(39)26(41)17-19-1-3-20(4-2-19)31(43)44/h1-9,11,18,29H,10,12-17H2,(H,43,44)/b8-5+.
What are the key properties of 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-morpholin-4-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-morpholin-4-yl-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 632.05 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-morpholin-4-yl-3,4-dihydro-1H-2,6-naphthyridin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 148722371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).