4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one

C17H18N4O3 — CID 153159473

IUPAC4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one
SMILESCc1noc2c1Cn1c(cn3c(C4CCOCC4)ncc3c1=O)C2
InChIInChI=1S/C17H18N4O3/c1-10-13-9-20-12(6-15(13)24-19-10)8-21-14(17(20)22)7-18-16(21)11-2-4-23-5-3-11/h7-8,11H,2-6,9H2,1H3
InChIKeyWCBKKQDVDXSTFO-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.64
Rot. Bonds1

About 4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one

4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one (PubChem CID 153159473) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one.

Molecular Properties

Compound Name4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one
PubChem CID153159473
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one
SMILESCc1noc2c1Cn1c(cn3c(C4CCOCC4)ncc3c1=O)C2
InChIInChI=1S/C17H18N4O3/c1-10-13-9-20-12(6-15(13)24-19-10)8-21-14(17(20)22)7-18-16(21)11-2-4-23-5-3-11/h7-8,11H,2-6,9H2,1H3
InChIKeyWCBKKQDVDXSTFO-UHFFFAOYSA-N
XLogP1.64
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one with MolForge

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Related Compounds

7-(cyclopentylmethyl)-6-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-one
CID 122652331
3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one
CID 122652231
8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyridine
CID 117146255
7-[(2E,4E)-5-cyclopropyloxy-2-methylhepta-2,4,6-trienyl]-6-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-one
CID 138709808
6-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazine
CID 172745522
7-methyl-6-[[4-(1-methylimidazol-4-yl)phenyl]methyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-one
CID 134458594
6-[1-(cyclohexylmethyl)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one
CID 71550717
7-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575324
6-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-imidazo[1,5-a]quinoxaline-7-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one
CID 58575395
6-bromo-7-[(3-iodophenyl)methyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-one
CID 134468776
tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate
CID 135205203
3-methyl-2-[2-(4-methylphenyl)ethyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 134252107

Frequently Asked Questions

What is the IUPAC name of 4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one?
The IUPAC name of 4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one (CID 153159473) is 4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one.
What is the SMILES notation for 4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one?
The canonical SMILES for 4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one is Cc1noc2c1Cn1c(cn3c(C4CCOCC4)ncc3c1=O)C2.
What is the InChIKey of 4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one?
The InChIKey is WCBKKQDVDXSTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-10-13-9-20-12(6-15(13)24-19-10)8-21-14(17(20)22)7-18-16(21)11-2-4-23-5-3-11/h7-8,11H,2-6,9H2,1H3.
What are the key properties of 4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one?
4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one has a molecular weight of 326.36 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-12-(oxan-4-yl)-6-oxa-1,5,11,13-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-3(7),4,9,12,14-pentaen-16-one is sourced from PubChem (CID 153159473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).