4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde

C20H16N2O2 — CID 89134715

IUPAC4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde
SMILESCc1ccc2c(n1)Oc1nc(-c3ccc(C=O)cc3)ccc1C2C
InChIInChI=1S/C20H16N2O2/c1-12-3-8-16-13(2)17-9-10-18(22-20(17)24-19(16)21-12)15-6-4-14(11-23)5-7-15/h3-11,13H,1-2H3
InChIKeyOJSYCHRLFHHHSM-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.52
Rot. Bonds2

About 4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde

4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde (PubChem CID 89134715) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde.

Molecular Properties

Compound Name4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde
PubChem CID89134715
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde
SMILESCc1ccc2c(n1)Oc1nc(-c3ccc(C=O)cc3)ccc1C2C
InChIInChI=1S/C20H16N2O2/c1-12-3-8-16-13(2)17-9-10-18(22-20(17)24-19(16)21-12)15-6-4-14(11-23)5-7-15/h3-11,13H,1-2H3
InChIKeyOJSYCHRLFHHHSM-UHFFFAOYSA-N
XLogP4.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde with MolForge

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Related Compounds

4-(9-hydroxy-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)-N,N-dimethylbenzamide
CID 58091494
2-[5-(dimethylamino)-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
CID 143846458
2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
CID 143846400
2-[(9S)-5-[4-(2-hydroxypropan-2-yl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
CID 58091560
2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
CID 58091514
2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]prop-2-enoic acid
CID 88983508
4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde
CID 105485419
4-(4-trimethylsilylphenyl)benzaldehyde
CID 172856287
N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
CID 66853749
4-(4-methyl-1,3-oxazol-5-yl)benzaldehyde
CID 83483323
5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 58091572
4-(2-ethylpyrimidin-4-yl)benzaldehyde
CID 105465944

Frequently Asked Questions

What is the IUPAC name of 4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde?
The IUPAC name of 4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde (CID 89134715) is 4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde.
What is the SMILES notation for 4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde?
The canonical SMILES for 4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde is Cc1ccc2c(n1)Oc1nc(-c3ccc(C=O)cc3)ccc1C2C.
What is the InChIKey of 4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde?
The InChIKey is OJSYCHRLFHHHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-12-3-8-16-13(2)17-9-10-18(22-20(17)24-19(16)21-12)15-6-4-14(11-23)5-7-15/h3-11,13H,1-2H3.
What are the key properties of 4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde?
4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde has a molecular weight of 316.36 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde is sourced from PubChem (CID 89134715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).