1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone

C23H25NO3 — CID 22893072

IUPAC1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(C)=O)c1
InChIInChI=1S/C23H25NO3/c1-14(25)15-7-6-8-16(11-15)23-19-13-22(27-3)21(26-2)12-18(19)17-9-4-5-10-20(17)24-23/h6-8,11-13,17,20H,4-5,9-10H2,1-3H3/t17-,20-/m1/s1
InChIKeyABOZOQNLIABXJQ-YLJYHZDGSA-N
MW363.46 g/mol
LogP4.78
Rot. Bonds4

About 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone

1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone (PubChem CID 22893072) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone
PubChem CID22893072
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(C)=O)c1
InChIInChI=1S/C23H25NO3/c1-14(25)15-7-6-8-16(11-15)23-19-13-22(27-3)21(26-2)12-18(19)17-9-4-5-10-20(17)24-23/h6-8,11-13,17,20H,4-5,9-10H2,1-3H3/t17-,20-/m1/s1
InChIKeyABOZOQNLIABXJQ-YLJYHZDGSA-N
XLogP4.78
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone (CID 22893072) is 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone is COc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone?
The InChIKey is ABOZOQNLIABXJQ-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H25NO3/c1-14(25)15-7-6-8-16(11-15)23-19-13-22(27-3)21(26-2)12-18(19)17-9-4-5-10-20(17)24-23/h6-8,11-13,17,20H,4-5,9-10H2,1-3H3/t17-,20-/m1/s1.
What are the key properties of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone?
1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone has a molecular weight of 363.46 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone is sourced from PubChem (CID 22893072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).