4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C14H7ClN4O2 — CID 135796467

IUPAC4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1[nH]c(-c2ccnc(Cl)c2)nc2c1oc1ncccc12
InChIInChI=1S/C14H7ClN4O2/c15-9-6-7(3-5-16-9)12-18-10-8-2-1-4-17-14(8)21-11(10)13(20)19-12/h1-6H,(H,18,19,20)
InChIKeyOEJTXVFXWABYAM-UHFFFAOYSA-N
MW298.69 g/mol
LogP2.78
Rot. Bonds1

About 4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 135796467) has the molecular formula C14H7ClN4O2 and a molecular weight of 298.69 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID135796467
Molecular FormulaC14H7ClN4O2
Molecular Weight298.69 g/mol
Exact Mass298.03
IUPAC Name4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1[nH]c(-c2ccnc(Cl)c2)nc2c1oc1ncccc12
InChIInChI=1S/C14H7ClN4O2/c15-9-6-7(3-5-16-9)12-18-10-8-2-1-4-17-14(8)21-11(10)13(20)19-12/h1-6H,(H,18,19,20)
InChIKeyOEJTXVFXWABYAM-UHFFFAOYSA-N
XLogP2.78
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Related Compounds

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13-(Dimethylamino)-5-(4-ethylphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11652895
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CID 127025504
5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 135796467) is 4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is O=c1[nH]c(-c2ccnc(Cl)c2)nc2c1oc1ncccc12.
What is the InChIKey of 4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is OEJTXVFXWABYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN4O2/c15-9-6-7(3-5-16-9)12-18-10-8-2-1-4-17-14(8)21-11(10)13(20)19-12/h1-6H,(H,18,19,20).
What are the key properties of 4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 298.69 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyridinyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 135796467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).