10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione

C21H23N3O4 — CID 171633632

IUPAC10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2NC2CC3(CCOCC3)CN12
InChIInChI=1S/C21H23N3O4/c25-16-6-9-24-18(19(16)28-13-15-4-2-1-3-5-15)20(26)23-14-21(12-17(23)22-24)7-10-27-11-8-21/h1-6,9,17,22H,7-8,10-14H2
InChIKeyHCEHJBDIOMEECJ-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.95
Rot. Bonds3

About 10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione

10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione (PubChem CID 171633632) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione.

Molecular Properties

Compound Name10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione
PubChem CID171633632
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2NC2CC3(CCOCC3)CN12
InChIInChI=1S/C21H23N3O4/c25-16-6-9-24-18(19(16)28-13-15-4-2-1-3-5-15)20(26)23-14-21(12-17(23)22-24)7-10-27-11-8-21/h1-6,9,17,22H,7-8,10-14H2
InChIKeyHCEHJBDIOMEECJ-UHFFFAOYSA-N
XLogP1.95
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-11-phenylmethoxy-5-selena-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 170680784
(1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid
CID 175726689
acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 145179433
3-ethyl-2-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 138566946
(3R)-11-phenylmethoxy-5-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 163595400
(2R)-3-(2-methoxyethyl)-2-methyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 170064827
3-ethyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 146443928
(3R)-13-acetyl-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 159448322
(3R)-11-pentoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 169100207
3-[(4-fluorophenyl)methyl]-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 153181713
5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 148829592
(4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate
CID 134319067

Frequently Asked Questions

What is the IUPAC name of 10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione?
The IUPAC name of 10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione (CID 171633632) is 10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione.
What is the SMILES notation for 10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione?
The canonical SMILES for 10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione is O=C1c2c(OCc3ccccc3)c(=O)ccn2NC2CC3(CCOCC3)CN12.
What is the InChIKey of 10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione?
The InChIKey is HCEHJBDIOMEECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-16-6-9-24-18(19(16)28-13-15-4-2-1-3-5-15)20(26)23-14-21(12-17(23)22-24)7-10-27-11-8-21/h1-6,9,17,22H,7-8,10-14H2.
What are the key properties of 10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione?
10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione has a molecular weight of 381.43 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione is sourced from PubChem (CID 171633632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).