(1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one

C18H21NO3 — CID 102434288

IUPAC(1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one
SMILESCOc1ccc(CN2C[C@@H]3[C@@H]4O[C@@H]([C@H]5CC[C@H]54)[C@@H]3C2=O)cc1
InChIInChI=1S/C18H21NO3/c1-21-11-4-2-10(3-5-11)8-19-9-14-15(18(19)20)17-13-7-6-12(13)16(14)22-17/h2-5,12-17H,6-9H2,1H3/t12-,13+,14+,15-,16-,17+/m1/s1
InChIKeyKITYCYXLIQREBN-YTLBIWTGSA-N
MW299.37 g/mol
LogP2.08
Rot. Bonds3

About (1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one

(1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one (PubChem CID 102434288) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one.

Molecular Properties

Compound Name(1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one
PubChem CID102434288
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one
SMILESCOc1ccc(CN2C[C@@H]3[C@@H]4O[C@@H]([C@H]5CC[C@H]54)[C@@H]3C2=O)cc1
InChIInChI=1S/C18H21NO3/c1-21-11-4-2-10(3-5-11)8-19-9-14-15(18(19)20)17-13-7-6-12(13)16(14)22-17/h2-5,12-17H,6-9H2,1H3/t12-,13+,14+,15-,16-,17+/m1/s1
InChIKeyKITYCYXLIQREBN-YTLBIWTGSA-N
XLogP2.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one?
The IUPAC name of (1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one (CID 102434288) is (1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one.
What is the SMILES notation for (1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one?
The canonical SMILES for (1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one is COc1ccc(CN2C[C@@H]3[C@@H]4O[C@@H]([C@H]5CC[C@H]54)[C@@H]3C2=O)cc1.
What is the InChIKey of (1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one?
The InChIKey is KITYCYXLIQREBN-YTLBIWTGSA-N. The full InChI is InChI=1S/C18H21NO3/c1-21-11-4-2-10(3-5-11)8-19-9-14-15(18(19)20)17-13-7-6-12(13)16(14)22-17/h2-5,12-17H,6-9H2,1H3/t12-,13+,14+,15-,16-,17+/m1/s1.
What are the key properties of (1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one?
(1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one has a molecular weight of 299.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,8R,11S)-4-[(4-methoxyphenyl)methyl]-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecan-3-one is sourced from PubChem (CID 102434288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).