1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

C22H29FN4O2 — CID 138665660

IUPAC1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ccnc2OCF)C1)=C(C)C
InChIInChI=1S/C22H29FN4O2/c1-14(2)18(15(3)19(24-5)26-22(4)8-9-22)21(28)27-11-7-17-16(12-27)6-10-25-20(17)29-13-23/h6,10,26H,5,7-9,11-13H2,1-4H3/b19-15-
InChIKeyQRIXQOSFARBUGL-CYVLTUHYSA-N
MW400.50 g/mol
LogP3.68
Rot. Bonds7

About 1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (PubChem CID 138665660) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
PubChem CID138665660
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ccnc2OCF)C1)=C(C)C
InChIInChI=1S/C22H29FN4O2/c1-14(2)18(15(3)19(24-5)26-22(4)8-9-22)21(28)27-11-7-17-16(12-27)6-10-25-20(17)29-13-23/h6,10,26H,5,7-9,11-13H2,1-4H3/b19-15-
InChIKeyQRIXQOSFARBUGL-CYVLTUHYSA-N
XLogP3.68
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one 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 1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The IUPAC name of 1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (CID 138665660) is 1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.
What is the SMILES notation for 1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The canonical SMILES for 1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ccnc2OCF)C1)=C(C)C.
What is the InChIKey of 1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The InChIKey is QRIXQOSFARBUGL-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-14(2)18(15(3)19(24-5)26-22(4)8-9-22)21(28)27-11-7-17-16(12-27)6-10-25-20(17)29-13-23/h6,10,26H,5,7-9,11-13H2,1-4H3/b19-15-.
What are the key properties of 1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one has a molecular weight of 400.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is sourced from PubChem (CID 138665660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).