[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone

C23H28ClN3O3 — CID 155991377

IUPAC[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
SMILESCc1cc(OCC2(O)CCCN(C(=O)c3cnc(C4CC4)nc3)CC2)cc(C)c1Cl
InChIInChI=1S/C23H28ClN3O3/c1-15-10-19(11-16(2)20(15)24)30-14-23(29)6-3-8-27(9-7-23)22(28)18-12-25-21(26-13-18)17-4-5-17/h10-13,17,29H,3-9,14H2,1-2H3
InChIKeyIXXDMVPPNMNGCK-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.06
Rot. Bonds5

About [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone

[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone (PubChem CID 155991377) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
PubChem CID155991377
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
SMILESCc1cc(OCC2(O)CCCN(C(=O)c3cnc(C4CC4)nc3)CC2)cc(C)c1Cl
InChIInChI=1S/C23H28ClN3O3/c1-15-10-19(11-16(2)20(15)24)30-14-23(29)6-3-8-27(9-7-23)22(28)18-12-25-21(26-13-18)17-4-5-17/h10-13,17,29H,3-9,14H2,1-2H3
InChIKeyIXXDMVPPNMNGCK-UHFFFAOYSA-N
XLogP4.06
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone with MolForge

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Related Compounds

(2-cyclopropylpyrimidin-5-yl)-[3-hydroxy-3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]methanone
CID 132764912
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone
CID 155991273
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 155991344
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 155991310
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one
CID 155991385
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155991278
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 155991316
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol
CID 155991435
(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991713
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
(1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155990844
[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone
CID 155991254

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone?
The IUPAC name of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone (CID 155991377) is [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone is Cc1cc(OCC2(O)CCCN(C(=O)c3cnc(C4CC4)nc3)CC2)cc(C)c1Cl.
What is the InChIKey of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone?
The InChIKey is IXXDMVPPNMNGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-15-10-19(11-16(2)20(15)24)30-14-23(29)6-3-8-27(9-7-23)22(28)18-12-25-21(26-13-18)17-4-5-17/h10-13,17,29H,3-9,14H2,1-2H3.
What are the key properties of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone?
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone has a molecular weight of 429.95 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone is sourced from PubChem (CID 155991377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).