2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone

C19H22ClN3O2 — CID 70721628

IUPAC2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(N2CCCN(C(=O)Cc3ccc(O)c(Cl)c3)CC2)ccn1
InChIInChI=1S/C19H22ClN3O2/c1-14-11-16(5-6-21-14)22-7-2-8-23(10-9-22)19(25)13-15-3-4-18(24)17(20)12-15/h3-6,11-12,24H,2,7-10,13H2,1H3
InChIKeyQRPNPPVQMSSYBD-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.03
Rot. Bonds3

About 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone

2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 70721628) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
PubChem CID70721628
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(N2CCCN(C(=O)Cc3ccc(O)c(Cl)c3)CC2)ccn1
InChIInChI=1S/C19H22ClN3O2/c1-14-11-16(5-6-21-14)22-7-2-8-23(10-9-22)19(25)13-15-3-4-18(24)17(20)12-15/h3-6,11-12,24H,2,7-10,13H2,1H3
InChIKeyQRPNPPVQMSSYBD-UHFFFAOYSA-N
XLogP3.03
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone (CID 70721628) is 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone is Cc1cc(N2CCCN(C(=O)Cc3ccc(O)c(Cl)c3)CC2)ccn1.
What is the InChIKey of 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is QRPNPPVQMSSYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-14-11-16(5-6-21-14)22-7-2-8-23(10-9-22)19(25)13-15-3-4-18(24)17(20)12-15/h3-6,11-12,24H,2,7-10,13H2,1H3.
What are the key properties of 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone?
2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 359.86 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 70721628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).