4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one

C9H7N5O — CID 175763201

IUPAC4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one
SMILESCc1cn2[nH]c(=O)c3cncnc3c2n1
InChIInChI=1S/C9H7N5O/c1-5-3-14-8(12-5)7-6(9(15)13-14)2-10-4-11-7/h2-4H,1H3,(H,13,15)
InChIKeyIOASBHHTIYEKLQ-UHFFFAOYSA-N
MW201.19 g/mol
LogP0.27
Rot. Bonds

About 4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one

4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one (PubChem CID 175763201) has the molecular formula C9H7N5O and a molecular weight of 201.19 g/mol. Its IUPAC name is 4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one.

Molecular Properties

Compound Name4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one
PubChem CID175763201
Molecular FormulaC9H7N5O
Molecular Weight201.19 g/mol
Exact Mass201.07
IUPAC Name4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one
SMILESCc1cn2[nH]c(=O)c3cncnc3c2n1
InChIInChI=1S/C9H7N5O/c1-5-3-14-8(12-5)7-6(9(15)13-14)2-10-4-11-7/h2-4H,1H3,(H,13,15)
InChIKeyIOASBHHTIYEKLQ-UHFFFAOYSA-N
XLogP0.27
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(1,3-dioxol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-3-one
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2-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 135441451
5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine
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CID 156889018
7-methylpyrrolo[2,3-d]pyrimidin-5-amine
CID 82375489
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CID 175780859
3-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 122697086
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one?
The IUPAC name of 4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one (CID 175763201) is 4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one.
What is the SMILES notation for 4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one?
The canonical SMILES for 4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one is Cc1cn2[nH]c(=O)c3cncnc3c2n1.
What is the InChIKey of 4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one?
The InChIKey is IOASBHHTIYEKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O/c1-5-3-14-8(12-5)7-6(9(15)13-14)2-10-4-11-7/h2-4H,1H3,(H,13,15).
What are the key properties of 4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one?
4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one has a molecular weight of 201.19 g/mol, XLogP of 0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one is sourced from PubChem (CID 175763201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).