4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one

C14H15N7O — CID 135593864

IUPAC4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one
SMILESCCc1nc2[nH]c(=O)c3cnc4c(cnn4C(C)C)c3n2n1
InChIInChI=1S/C14H15N7O/c1-4-10-17-14-18-13(22)9-5-15-12-8(11(9)21(14)19-10)6-16-20(12)7(2)3/h5-7H,4H2,1-3H3,(H,17,18,19,22)
InChIKeyYQCZQTUWSYIQQT-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.46
Rot. Bonds2

About 4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one

4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one (PubChem CID 135593864) has the molecular formula C14H15N7O and a molecular weight of 297.32 g/mol. Its IUPAC name is 4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one.

Molecular Properties

Compound Name4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one
PubChem CID135593864
Molecular FormulaC14H15N7O
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one
SMILESCCc1nc2[nH]c(=O)c3cnc4c(cnn4C(C)C)c3n2n1
InChIInChI=1S/C14H15N7O/c1-4-10-17-14-18-13(22)9-5-15-12-8(11(9)21(14)19-10)6-16-20(12)7(2)3/h5-7H,4H2,1-3H3,(H,17,18,19,22)
InChIKeyYQCZQTUWSYIQQT-UHFFFAOYSA-N
XLogP1.46
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one with MolForge

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Related Compounds

13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one
CID 135593862
2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 137174465
6-[(2-chlorophenyl)methylamino]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136969901
1-propan-2-yl-5H-pyrazolo[4,5-c]pyridin-4-one
CID 137277698
(4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate
CID 91662456
(4-oxo-3H-quinazolin-2-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 135777125
1-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)ethyl pentanoate
CID 136734711
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 24538982
1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136551865
4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one
CID 22757489
7-chloro-3-propan-2-ylpyrido[3,4-d]pyridazin-4-one
CID 167949901

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one?
The IUPAC name of 4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one (CID 135593864) is 4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one.
What is the SMILES notation for 4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one?
The canonical SMILES for 4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one is CCc1nc2[nH]c(=O)c3cnc4c(cnn4C(C)C)c3n2n1.
What is the InChIKey of 4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one?
The InChIKey is YQCZQTUWSYIQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O/c1-4-10-17-14-18-13(22)9-5-15-12-8(11(9)21(14)19-10)6-16-20(12)7(2)3/h5-7H,4H2,1-3H3,(H,17,18,19,22).
What are the key properties of 4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one?
4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one has a molecular weight of 297.32 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-13-propan-2-yl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one is sourced from PubChem (CID 135593864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).