7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one

C26H27FN4O2 — CID 21073666

IUPAC7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one
SMILESO=c1ccc2ccc(OCCCCN3CCN(c4cc(F)cc5ccccc45)CC3)nc2[nH]1
InChIInChI=1S/C26H27FN4O2/c27-21-17-20-5-1-2-6-22(20)23(18-21)31-14-12-30(13-15-31)11-3-4-16-33-25-10-8-19-7-9-24(32)28-26(19)29-25/h1-2,5-10,17-18H,3-4,11-16H2,(H,28,29,32)
InChIKeyNQOSHEMNQPCGFQ-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.20
Rot. Bonds7

About 7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one

7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one (PubChem CID 21073666) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one
PubChem CID21073666
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one
SMILESO=c1ccc2ccc(OCCCCN3CCN(c4cc(F)cc5ccccc45)CC3)nc2[nH]1
InChIInChI=1S/C26H27FN4O2/c27-21-17-20-5-1-2-6-22(20)23(18-21)31-14-12-30(13-15-31)11-3-4-16-33-25-10-8-19-7-9-24(32)28-26(19)29-25/h1-2,5-10,17-18H,3-4,11-16H2,(H,28,29,32)
InChIKeyNQOSHEMNQPCGFQ-UHFFFAOYSA-N
XLogP4.20
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one?
The IUPAC name of 7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one (CID 21073666) is 7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one is O=c1ccc2ccc(OCCCCN3CCN(c4cc(F)cc5ccccc45)CC3)nc2[nH]1.
What is the InChIKey of 7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one?
The InChIKey is NQOSHEMNQPCGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c27-21-17-20-5-1-2-6-22(20)23(18-21)31-14-12-30(13-15-31)11-3-4-16-33-25-10-8-19-7-9-24(32)28-26(19)29-25/h1-2,5-10,17-18H,3-4,11-16H2,(H,28,29,32).
What are the key properties of 7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one?
7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one has a molecular weight of 446.53 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 21073666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).