4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one

C18H17NO2 — CID 158548363

IUPAC4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one
SMILESCc1ccc2c(c1)C1C(=O)N(C)CC1c1ccccc1O2
InChIInChI=1S/C18H17NO2/c1-11-7-8-16-13(9-11)17-14(10-19(2)18(17)20)12-5-3-4-6-15(12)21-16/h3-9,14,17H,10H2,1-2H3
InChIKeyYHGBYYQVIFVMGX-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.44
Rot. Bonds

About 4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one

4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one (PubChem CID 158548363) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one.

Molecular Properties

Compound Name4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one
PubChem CID158548363
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one
SMILESCc1ccc2c(c1)C1C(=O)N(C)CC1c1ccccc1O2
InChIInChI=1S/C18H17NO2/c1-11-7-8-16-13(9-11)17-14(10-19(2)18(17)20)12-5-3-4-6-15(12)21-16/h3-9,14,17H,10H2,1-2H3
InChIKeyYHGBYYQVIFVMGX-UHFFFAOYSA-N
XLogP3.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one with MolForge

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Related Compounds

(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one
CID 157495119
4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one
CID 21420491
(3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one
CID 158157014
4,14-dimethyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2(7),3,5,9(19),10,12(20)-hexaene-13,15-dione
CID 163912922
2,7-dimethyl-9-phenyl-9H-xanthene
CID 22643678
9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-amine
CID 21420496
(4R)-5-methyl-2-phenyl-4-(9H-xanthen-9-yl)-4H-pyrazol-3-one
CID 1186920
1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine
CID 12734165
(5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid
CID 118944363
(3S)-5-methyl-3-phenyl-3H-1-benzofuran-2-one
CID 830700
(2R,6R)-4-methyl-9-propyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
CID 144530743
(10aR)-8,9-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-6-one
CID 134847630

Frequently Asked Questions

What is the IUPAC name of 4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one?
The IUPAC name of 4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one (CID 158548363) is 4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one.
What is the SMILES notation for 4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one?
The canonical SMILES for 4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one is Cc1ccc2c(c1)C1C(=O)N(C)CC1c1ccccc1O2.
What is the InChIKey of 4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one?
The InChIKey is YHGBYYQVIFVMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-11-7-8-16-13(9-11)17-14(10-19(2)18(17)20)12-5-3-4-6-15(12)21-16/h3-9,14,17H,10H2,1-2H3.
What are the key properties of 4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one?
4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one has a molecular weight of 279.34 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one is sourced from PubChem (CID 158548363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).