1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone

C20H22ClN3O — CID 59880888

IUPAC1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone
SMILESCC(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cccnc32)CCN1
InChIInChI=1S/C20H22ClN3O/c1-13(25)18-12-24(10-9-22-18)20-17-7-6-16(21)11-15(17)5-4-14-3-2-8-23-19(14)20/h2-3,6-8,11,18,20,22H,4-5,9-10,12H2,1H3/t18-,20?/m1/s1
InChIKeyNVCQFFGBCAMKAO-QSVWIEALSA-N
MW355.87 g/mol
LogP2.79
Rot. Bonds2

About 1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone

1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone (PubChem CID 59880888) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone
PubChem CID59880888
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone
SMILESCC(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cccnc32)CCN1
InChIInChI=1S/C20H22ClN3O/c1-13(25)18-12-24(10-9-22-18)20-17-7-6-16(21)11-15(17)5-4-14-3-2-8-23-19(14)20/h2-3,6-8,11,18,20,22H,4-5,9-10,12H2,1H3/t18-,20?/m1/s1
InChIKeyNVCQFFGBCAMKAO-QSVWIEALSA-N
XLogP2.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone?
The IUPAC name of 1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone (CID 59880888) is 1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone.
What is the SMILES notation for 1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone?
The canonical SMILES for 1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone is CC(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cccnc32)CCN1.
What is the InChIKey of 1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone?
The InChIKey is NVCQFFGBCAMKAO-QSVWIEALSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-13(25)18-12-24(10-9-22-18)20-17-7-6-16(21)11-15(17)5-4-14-3-2-8-23-19(14)20/h2-3,6-8,11,18,20,22H,4-5,9-10,12H2,1H3/t18-,20?/m1/s1.
What are the key properties of 1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone?
1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone has a molecular weight of 355.87 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone is sourced from PubChem (CID 59880888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).