(2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one

C17H18N2O3 — CID 10870248

IUPAC(2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one
SMILESCc1cn2c(nc1=O)O[C@H]1[C@@H](COCc3ccccc3)C[C@H]12
InChIInChI=1S/C17H18N2O3/c1-11-8-19-14-7-13(15(14)22-17(19)18-16(11)20)10-21-9-12-5-3-2-4-6-12/h2-6,8,13-15H,7,9-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeyLQLOEWPTJRYUHV-KFWWJZLASA-N
MW298.34 g/mol
LogP2.09
Rot. Bonds4

About (2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one

(2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one (PubChem CID 10870248) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one.

Molecular Properties

Compound Name(2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one
PubChem CID10870248
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one
SMILESCc1cn2c(nc1=O)O[C@H]1[C@@H](COCc3ccccc3)C[C@H]12
InChIInChI=1S/C17H18N2O3/c1-11-8-19-14-7-13(15(14)22-17(19)18-16(11)20)10-21-9-12-5-3-2-4-6-12/h2-6,8,13-15H,7,9-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeyLQLOEWPTJRYUHV-KFWWJZLASA-N
XLogP2.09
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 101226003
(2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 11430085
(2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
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(1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one?
The IUPAC name of (2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one (CID 10870248) is (2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one.
What is the SMILES notation for (2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one?
The canonical SMILES for (2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one is Cc1cn2c(nc1=O)O[C@H]1[C@@H](COCc3ccccc3)C[C@H]12.
What is the InChIKey of (2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one?
The InChIKey is LQLOEWPTJRYUHV-KFWWJZLASA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-8-19-14-7-13(15(14)22-17(19)18-16(11)20)10-21-9-12-5-3-2-4-6-12/h2-6,8,13-15H,7,9-10H2,1H3/t13-,14-,15+/m1/s1.
What are the key properties of (2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one?
(2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one has a molecular weight of 298.34 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one is sourced from PubChem (CID 10870248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).