1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone

C23H27N5O2 — CID 138533977

IUPAC1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc(Oc3cc(N(C)C)nc4ccncc34)cc2)CC1
InChIInChI=1S/C23H27N5O2/c1-17(29)27-11-4-12-28(14-13-27)18-5-7-19(8-6-18)30-22-15-23(26(2)3)25-21-9-10-24-16-20(21)22/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyGJQDAZASQQILFM-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.55
Rot. Bonds4

About 1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 138533977) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone
PubChem CID138533977
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc(Oc3cc(N(C)C)nc4ccncc34)cc2)CC1
InChIInChI=1S/C23H27N5O2/c1-17(29)27-11-4-12-28(14-13-27)18-5-7-19(8-6-18)30-22-15-23(26(2)3)25-21-9-10-24-16-20(21)22/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyGJQDAZASQQILFM-UHFFFAOYSA-N
XLogP3.55
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[4-[(2-methoxy-1,6-naphthyridin-4-yl)oxy]phenyl]piperazin-1-yl]ethanone
CID 142553564
(4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone
CID 154781016
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenoxyphenyl]piperazin-1-yl]ethanone
CID 72546961
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone
CID 4787195
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone
CID 9112357
1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 39980027
1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 104533805
1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone
CID 62135554
1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone
CID 169353091

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone (CID 138533977) is 1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ccc(Oc3cc(N(C)C)nc4ccncc34)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is GJQDAZASQQILFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-17(29)27-11-4-12-28(14-13-27)18-5-7-19(8-6-18)30-22-15-23(26(2)3)25-21-9-10-24-16-20(21)22/h5-10,15-16H,4,11-14H2,1-3H3.
What are the key properties of 1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 405.50 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[2-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 138533977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).