7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride

C25H29ClFN5O3 — CID 45377808

IUPAC7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride
SMILESCl.Cn1c(=O)ccc2ncc(F)c(OCC3CCC(NCc4ccc5c(n4)NC(=O)CC5)CC3)c21
InChIInChI=1S/C25H28FN5O3.ClH/c1-31-22(33)11-9-20-23(31)24(19(26)13-28-20)34-14-15-2-6-17(7-3-15)27-12-18-8-4-16-5-10-21(32)30-25(16)29-18;/h4,8-9,11,13,15,17,27H,2-3,5-7,10,12,14H2,1H3,(H,29,30,32);1H
InChIKeyCPAQLNVTSFQVEZ-UHFFFAOYSA-N
MW501.99 g/mol
LogP3.50
Rot. Bonds6

About 7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride

7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride (PubChem CID 45377808) has the molecular formula C25H29ClFN5O3 and a molecular weight of 501.99 g/mol. Its IUPAC name is 7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride.

Molecular Properties

Compound Name7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride
PubChem CID45377808
Molecular FormulaC25H29ClFN5O3
Molecular Weight501.99 g/mol
Exact Mass501.19
IUPAC Name7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride
SMILESCl.Cn1c(=O)ccc2ncc(F)c(OCC3CCC(NCc4ccc5c(n4)NC(=O)CC5)CC3)c21
InChIInChI=1S/C25H28FN5O3.ClH/c1-31-22(33)11-9-20-23(31)24(19(26)13-28-20)34-14-15-2-6-17(7-3-15)27-12-18-8-4-16-5-10-21(32)30-25(16)29-18;/h4,8-9,11,13,15,17,27H,2-3,5-7,10,12,14H2,1H3,(H,29,30,32);1H
InChIKeyCPAQLNVTSFQVEZ-UHFFFAOYSA-N
XLogP3.50
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride?
The IUPAC name of 7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride (CID 45377808) is 7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride.
What is the SMILES notation for 7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride?
The canonical SMILES for 7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride is Cl.Cn1c(=O)ccc2ncc(F)c(OCC3CCC(NCc4ccc5c(n4)NC(=O)CC5)CC3)c21.
What is the InChIKey of 7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride?
The InChIKey is CPAQLNVTSFQVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3.ClH/c1-31-22(33)11-9-20-23(31)24(19(26)13-28-20)34-14-15-2-6-17(7-3-15)27-12-18-8-4-16-5-10-21(32)30-25(16)29-18;/h4,8-9,11,13,15,17,27H,2-3,5-7,10,12,14H2,1H3,(H,29,30,32);1H.
What are the key properties of 7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride?
7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride has a molecular weight of 501.99 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-methyl-8-[[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]cyclohexyl]methoxy]-1,5-naphthyridin-2-one;hydrochloride is sourced from PubChem (CID 45377808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).