1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one

C24H27N3O2 — CID 175644301

IUPAC1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one
SMILESCc1ncc(-c2ccc3cc(OC(C)C(=O)N4CCCCCC4)ccc3c2)cn1
InChIInChI=1S/C24H27N3O2/c1-17(24(28)27-11-5-3-4-6-12-27)29-23-10-9-19-13-20(7-8-21(19)14-23)22-15-25-18(2)26-16-22/h7-10,13-17H,3-6,11-12H2,1-2H3
InChIKeyOGELYRODHYWKGP-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.78
Rot. Bonds4

About 1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one

1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one (PubChem CID 175644301) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one
PubChem CID175644301
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one
SMILESCc1ncc(-c2ccc3cc(OC(C)C(=O)N4CCCCCC4)ccc3c2)cn1
InChIInChI=1S/C24H27N3O2/c1-17(24(28)27-11-5-3-4-6-12-27)29-23-10-9-19-13-20(7-8-21(19)14-23)22-15-25-18(2)26-16-22/h7-10,13-17H,3-6,11-12H2,1-2H3
InChIKeyOGELYRODHYWKGP-UHFFFAOYSA-N
XLogP4.78
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(6-bromonaphthalen-2-yl)oxy-1-piperidin-1-ylpropan-1-one
CID 7916276
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
2-[7-(4-methoxy-3-pyridinyl)naphthalen-2-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 175644715
5-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxypyridine-2-carboxylic acid
CID 79794863
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
2-(4-bromo-3-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 83133278
1-(azepan-1-yl)-2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]propan-1-one
CID 79800104
2-(3,4-difluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112788400
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
(2S)-1-(azetidin-1-yl)-2-quinolin-3-yloxypropan-1-one
CID 166219750
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one (CID 175644301) is 1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one is Cc1ncc(-c2ccc3cc(OC(C)C(=O)N4CCCCCC4)ccc3c2)cn1.
What is the InChIKey of 1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one?
The InChIKey is OGELYRODHYWKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-17(24(28)27-11-5-3-4-6-12-27)29-23-10-9-19-13-20(7-8-21(19)14-23)22-15-25-18(2)26-16-22/h7-10,13-17H,3-6,11-12H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one?
1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one has a molecular weight of 389.50 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[6-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropan-1-one is sourced from PubChem (CID 175644301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).