(2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one

C19H22N2O2 — CID 101427546

IUPAC(2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one
SMILESCC(C)[C@H]1C(=O)N2[C@H](O[C@H](c3ccccc3)[C@@H]2C)c2cccn21
InChIInChI=1S/C19H22N2O2/c1-12(2)16-18(22)21-13(3)17(14-8-5-4-6-9-14)23-19(21)15-10-7-11-20(15)16/h4-13,16-17,19H,1-3H3/t13-,16-,17-,19+/m0/s1
InChIKeyHNAYNJZNERRNIT-LZLXCTOHSA-N
MW310.40 g/mol
LogP3.69
Rot. Bonds2

About (2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one

(2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one (PubChem CID 101427546) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one.

Molecular Properties

Compound Name(2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one
PubChem CID101427546
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one
SMILESCC(C)[C@H]1C(=O)N2[C@H](O[C@H](c3ccccc3)[C@@H]2C)c2cccn21
InChIInChI=1S/C19H22N2O2/c1-12(2)16-18(22)21-13(3)17(14-8-5-4-6-9-14)23-19(21)15-10-7-11-20(15)16/h4-13,16-17,19H,1-3H3/t13-,16-,17-,19+/m0/s1
InChIKeyHNAYNJZNERRNIT-LZLXCTOHSA-N
XLogP3.69
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one with MolForge

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Related Compounds

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CID 164884516
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(2R,3S)-2-methyl-3-phenyloxirane
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(4R)-4-propan-2-yl-1,4-dihydropyrrolo[2,1-c][1,4]oxazin-3-one
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3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine
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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one?
The IUPAC name of (2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one (CID 101427546) is (2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one.
What is the SMILES notation for (2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one?
The canonical SMILES for (2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one is CC(C)[C@H]1C(=O)N2[C@H](O[C@H](c3ccccc3)[C@@H]2C)c2cccn21.
What is the InChIKey of (2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one?
The InChIKey is HNAYNJZNERRNIT-LZLXCTOHSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-12(2)16-18(22)21-13(3)17(14-8-5-4-6-9-14)23-19(21)15-10-7-11-20(15)16/h4-13,16-17,19H,1-3H3/t13-,16-,17-,19+/m0/s1.
What are the key properties of (2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one?
(2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one has a molecular weight of 310.40 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one is sourced from PubChem (CID 101427546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).