[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C22H23ClN4O2 — CID 93065067

IUPAC[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCC[C@H]1Cn2c(C(=O)N3CCN(c4ccccn4)CC3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C22H23ClN4O2/c1-2-15-14-27-18(13-16-17(23)6-7-19(29-15)21(16)27)22(28)26-11-9-25(10-12-26)20-5-3-4-8-24-20/h3-8,13,15H,2,9-12,14H2,1H3/t15-/m0/s1
InChIKeyNLAWYLDJKBNFGM-HNNXBMFYSA-N
MW410.91 g/mol
LogP3.82
Rot. Bonds3

About [(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 93065067) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is [(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID93065067
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCC[C@H]1Cn2c(C(=O)N3CCN(c4ccccn4)CC3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C22H23ClN4O2/c1-2-15-14-27-18(13-16-17(23)6-7-19(29-15)21(16)27)22(28)26-11-9-25(10-12-26)20-5-3-4-8-24-20/h3-8,13,15H,2,9-12,14H2,1H3/t15-/m0/s1
InChIKeyNLAWYLDJKBNFGM-HNNXBMFYSA-N
XLogP3.82
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 93065067) is [(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is CC[C@H]1Cn2c(C(=O)N3CCN(c4ccccn4)CC3)cc3c(Cl)ccc(c32)O1.
What is the InChIKey of [(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is NLAWYLDJKBNFGM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-2-15-14-27-18(13-16-17(23)6-7-19(29-15)21(16)27)22(28)26-11-9-25(10-12-26)20-5-3-4-8-24-20/h3-8,13,15H,2,9-12,14H2,1H3/t15-/m0/s1.
What are the key properties of [(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 410.91 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 93065067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).