5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione

C21H22N2O4 — CID 144808615

IUPAC5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2CC2OC3CCCC(C3)N12
InChIInChI=1S/C21H22N2O4/c24-17-9-10-22-12-18-23(15-7-4-8-16(11-15)27-18)21(25)19(22)20(17)26-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,15-16,18H,4,7-8,11-13H2
InChIKeyGOKLBQCHLZPZNL-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.55
Rot. Bonds3

About 5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione

5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione (PubChem CID 144808615) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione.

Molecular Properties

Compound Name5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione
PubChem CID144808615
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2CC2OC3CCCC(C3)N12
InChIInChI=1S/C21H22N2O4/c24-17-9-10-22-12-18-23(15-7-4-8-16(11-15)27-18)21(25)19(22)20(17)26-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,15-16,18H,4,7-8,11-13H2
InChIKeyGOKLBQCHLZPZNL-UHFFFAOYSA-N
XLogP2.55
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 76737494
(3R)-10-phenylmethoxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 58015337
(3R)-11-phenylmethoxy-5-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 163595400
(1R,2R)-15-hydroxy-11-phenylmethoxy-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-9,12-dione
CID 134573086
(2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
CID 168831786
(7R)-7,13-dimethyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 122693673
(3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide
CID 129138214
ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate
CID 135277903
10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione
CID 123782779
2-ethyl-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione
CID 122660359
ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate
CID 138501545
(3S,7R)-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 148711686

Frequently Asked Questions

What is the IUPAC name of 5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione?
The IUPAC name of 5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione (CID 144808615) is 5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione.
What is the SMILES notation for 5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione?
The canonical SMILES for 5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione is O=C1c2c(OCc3ccccc3)c(=O)ccn2CC2OC3CCCC(C3)N12.
What is the InChIKey of 5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione?
The InChIKey is GOKLBQCHLZPZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-17-9-10-22-12-18-23(15-7-4-8-16(11-15)27-18)21(25)19(22)20(17)26-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,15-16,18H,4,7-8,11-13H2.
What are the key properties of 5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione?
5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione has a molecular weight of 366.42 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione is sourced from PubChem (CID 144808615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).