(4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone

C20H21Cl2N3O2 — CID 24771629

IUPAC(4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone
SMILESO=C(c1ccc(Oc2ccc(Cl)c(Cl)c2)cn1)N1CCCN(C2CC2)CC1
InChIInChI=1S/C20H21Cl2N3O2/c21-17-6-4-15(12-18(17)22)27-16-5-7-19(23-13-16)20(26)25-9-1-8-24(10-11-25)14-2-3-14/h4-7,12-14H,1-3,8-11H2
InChIKeyUWZNQUISDQRGDR-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.49
Rot. Bonds4

About (4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone

(4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone (PubChem CID 24771629) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is (4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone
PubChem CID24771629
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name(4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone
SMILESO=C(c1ccc(Oc2ccc(Cl)c(Cl)c2)cn1)N1CCCN(C2CC2)CC1
InChIInChI=1S/C20H21Cl2N3O2/c21-17-6-4-15(12-18(17)22)27-16-5-7-19(23-13-16)20(26)25-9-1-8-24(10-11-25)14-2-3-14/h4-7,12-14H,1-3,8-11H2
InChIKeyUWZNQUISDQRGDR-UHFFFAOYSA-N
XLogP4.49
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone?
The IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone (CID 24771629) is (4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone.
What is the SMILES notation for (4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone?
The canonical SMILES for (4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone is O=C(c1ccc(Oc2ccc(Cl)c(Cl)c2)cn1)N1CCCN(C2CC2)CC1.
What is the InChIKey of (4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone?
The InChIKey is UWZNQUISDQRGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2/c21-17-6-4-15(12-18(17)22)27-16-5-7-19(23-13-16)20(26)25-9-1-8-24(10-11-25)14-2-3-14/h4-7,12-14H,1-3,8-11H2.
What are the key properties of (4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone?
(4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone has a molecular weight of 406.31 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-1,4-diazepan-1-yl)-[5-(3,4-dichlorophenoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 24771629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).