(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

C17H21NO2 — CID 10635842

IUPAC(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
SMILESCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@H](NCC3)C2=O
InChIInChI=1S/C17H21NO2/c1-20-11-5-6-12-14(10-11)17-7-3-2-4-13(17)15(16(12)19)18-9-8-17/h5-6,10,13,15,18H,2-4,7-9H2,1H3/t13-,15-,17+/m0/s1
InChIKeyHPLRGHPULWMCLT-JLJPHGGASA-N
MW271.36 g/mol
LogP2.68
Rot. Bonds1

About (1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (PubChem CID 10635842) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
PubChem CID10635842
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
SMILESCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@H](NCC3)C2=O
InChIInChI=1S/C17H21NO2/c1-20-11-5-6-12-14(10-11)17-7-3-2-4-13(17)15(16(12)19)18-9-8-17/h5-6,10,13,15,18H,2-4,7-9H2,1H3/t13-,15-,17+/m0/s1
InChIKeyHPLRGHPULWMCLT-JLJPHGGASA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The IUPAC name of (1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (CID 10635842) is (1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The canonical SMILES for (1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@H](NCC3)C2=O.
What is the InChIKey of (1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The InChIKey is HPLRGHPULWMCLT-JLJPHGGASA-N. The full InChI is InChI=1S/C17H21NO2/c1-20-11-5-6-12-14(10-11)17-7-3-2-4-13(17)15(16(12)19)18-9-8-17/h5-6,10,13,15,18H,2-4,7-9H2,1H3/t13-,15-,17+/m0/s1.
What are the key properties of (1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one has a molecular weight of 271.36 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is sourced from PubChem (CID 10635842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).