(E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide

C25H28FN3O2 — CID 26361085

IUPAC(E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide
SMILESCc1ncc2c(c1CNC(=O)/C=C/c1ccccc1F)CCN(C(=O)/C=C/C(C)C)C2
InChIInChI=1S/C25H28FN3O2/c1-17(2)8-11-25(31)29-13-12-21-20(16-29)14-27-18(3)22(21)15-28-24(30)10-9-19-6-4-5-7-23(19)26/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,28,30)/b10-9+,11-8+
InChIKeyJJTQTTZIBGVTMN-RUFFMTGISA-N
MW421.52 g/mol
LogP3.96
Rot. Bonds6

About (E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide

(E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide (PubChem CID 26361085) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide
PubChem CID26361085
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name(E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide
SMILESCc1ncc2c(c1CNC(=O)/C=C/c1ccccc1F)CCN(C(=O)/C=C/C(C)C)C2
InChIInChI=1S/C25H28FN3O2/c1-17(2)8-11-25(31)29-13-12-21-20(16-29)14-27-18(3)22(21)15-28-24(30)10-9-19-6-4-5-7-23(19)26/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,28,30)/b10-9+,11-8+
InChIKeyJJTQTTZIBGVTMN-RUFFMTGISA-N
XLogP3.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide (CID 26361085) is (E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide is Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1F)CCN(C(=O)/C=C/C(C)C)C2.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide?
The InChIKey is JJTQTTZIBGVTMN-RUFFMTGISA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-17(2)8-11-25(31)29-13-12-21-20(16-29)14-27-18(3)22(21)15-28-24(30)10-9-19-6-4-5-7-23(19)26/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,28,30)/b10-9+,11-8+.
What are the key properties of (E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide has a molecular weight of 421.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-[[3-methyl-7-[(E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 26361085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).