(2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one

C18H20N2O3 — CID 101226003

IUPAC(2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
SMILESCc1cn2c(nc1=O)O[C@H]1C[C@@H](COCc3ccccc3)C[C@H]12
InChIInChI=1S/C18H20N2O3/c1-12-9-20-15-7-14(8-16(15)23-18(20)19-17(12)21)11-22-10-13-5-3-2-4-6-13/h2-6,9,14-16H,7-8,10-11H2,1H3/t14-,15+,16-/m0/s1
InChIKeyNPENQJPBKQTAOK-XHSDSOJGSA-N
MW312.37 g/mol
LogP2.48
Rot. Bonds4

About (2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one

(2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one (PubChem CID 101226003) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one.

Molecular Properties

Compound Name(2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
PubChem CID101226003
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
SMILESCc1cn2c(nc1=O)O[C@H]1C[C@@H](COCc3ccccc3)C[C@H]12
InChIInChI=1S/C18H20N2O3/c1-12-9-20-15-7-14(8-16(15)23-18(20)19-17(12)21)11-22-10-13-5-3-2-4-6-13/h2-6,9,14-16H,7-8,10-11H2,1H3/t14-,15+,16-/m0/s1
InChIKeyNPENQJPBKQTAOK-XHSDSOJGSA-N
XLogP2.48
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one with MolForge

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Related Compounds

(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
(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
CID 15451680
(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
CID 169436556
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CID 12717277
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
1-[(2R,4S,5R)-4-deuterio-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The IUPAC name of (2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one (CID 101226003) is (2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one.
What is the SMILES notation for (2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The canonical SMILES for (2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one is Cc1cn2c(nc1=O)O[C@H]1C[C@@H](COCc3ccccc3)C[C@H]12.
What is the InChIKey of (2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The InChIKey is NPENQJPBKQTAOK-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12-9-20-15-7-14(8-16(15)23-18(20)19-17(12)21)11-22-10-13-5-3-2-4-6-13/h2-6,9,14-16H,7-8,10-11H2,1H3/t14-,15+,16-/m0/s1.
What are the key properties of (2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
(2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one has a molecular weight of 312.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one is sourced from PubChem (CID 101226003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).