8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one

C25H32FN5O3 — CID 89082581

IUPAC8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one
SMILESC=C(/C=C1/OCCO/C1=C/N)CNC1CCC(CNc2c(F)cnc3ccc(=O)n(C)c23)CC1
InChIInChI=1S/C25H32FN5O3/c1-16(11-21-22(12-27)34-10-9-33-21)13-28-18-5-3-17(4-6-18)14-30-24-19(26)15-29-20-7-8-23(32)31(2)25(20)24/h7-8,11-12,15,17-18,28H,1,3-6,9-10,13-14,27H2,2H3,(H,29,30)/b21-11+,22-12-
InChIKeyWYLJZAAENFPBRS-DWKIUPLPSA-N
MW469.56 g/mol
LogP2.92
Rot. Bonds7

About 8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one

8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one (PubChem CID 89082581) has the molecular formula C25H32FN5O3 and a molecular weight of 469.56 g/mol. Its IUPAC name is 8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one
PubChem CID89082581
Molecular FormulaC25H32FN5O3
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC Name8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one
SMILESC=C(/C=C1/OCCO/C1=C/N)CNC1CCC(CNc2c(F)cnc3ccc(=O)n(C)c23)CC1
InChIInChI=1S/C25H32FN5O3/c1-16(11-21-22(12-27)34-10-9-33-21)13-28-18-5-3-17(4-6-18)14-30-24-19(26)15-29-20-7-8-23(32)31(2)25(20)24/h7-8,11-12,15,17-18,28H,1,3-6,9-10,13-14,27H2,2H3,(H,29,30)/b21-11+,22-12-
InChIKeyWYLJZAAENFPBRS-DWKIUPLPSA-N
XLogP2.92
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one?
The IUPAC name of 8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one (CID 89082581) is 8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one.
What is the SMILES notation for 8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one?
The canonical SMILES for 8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one is C=C(/C=C1/OCCO/C1=C/N)CNC1CCC(CNc2c(F)cnc3ccc(=O)n(C)c23)CC1.
What is the InChIKey of 8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one?
The InChIKey is WYLJZAAENFPBRS-DWKIUPLPSA-N. The full InChI is InChI=1S/C25H32FN5O3/c1-16(11-21-22(12-27)34-10-9-33-21)13-28-18-5-3-17(4-6-18)14-30-24-19(26)15-29-20-7-8-23(32)31(2)25(20)24/h7-8,11-12,15,17-18,28H,1,3-6,9-10,13-14,27H2,2H3,(H,29,30)/b21-11+,22-12-.
What are the key properties of 8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one?
8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 469.56 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]cyclohexyl]methylamino]-7-fluoro-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 89082581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).