13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one

C19H13IN4O2 — CID 134202747

IUPAC13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one
SMILESCC1(C)OC(=O)n2c3nc(-c4ccnc(I)c4)ccc3c3cncc1c32
InChIInChI=1S/C19H13IN4O2/c1-19(2)13-9-21-8-12-11-3-4-14(10-5-6-22-15(20)7-10)23-17(11)24(16(12)13)18(25)26-19/h3-9H,1-2H3
InChIKeyWPKIMUSQTWJTEV-UHFFFAOYSA-N
MW456.24 g/mol
LogP4.48
Rot. Bonds1

About 13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one

13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one (PubChem CID 134202747) has the molecular formula C19H13IN4O2 and a molecular weight of 456.24 g/mol. Its IUPAC name is 13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one.

Molecular Properties

Compound Name13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one
PubChem CID134202747
Molecular FormulaC19H13IN4O2
Molecular Weight456.24 g/mol
Exact Mass456.01
IUPAC Name13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one
SMILESCC1(C)OC(=O)n2c3nc(-c4ccnc(I)c4)ccc3c3cncc1c32
InChIInChI=1S/C19H13IN4O2/c1-19(2)13-9-21-8-12-11-3-4-14(10-5-6-22-15(20)7-10)23-17(11)24(16(12)13)18(25)26-19/h3-9H,1-2H3
InChIKeyWPKIMUSQTWJTEV-UHFFFAOYSA-N
XLogP4.48
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.24
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one?
The IUPAC name of 13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one (CID 134202747) is 13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one.
What is the SMILES notation for 13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one?
The canonical SMILES for 13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one is CC1(C)OC(=O)n2c3nc(-c4ccnc(I)c4)ccc3c3cncc1c32.
What is the InChIKey of 13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one?
The InChIKey is WPKIMUSQTWJTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13IN4O2/c1-19(2)13-9-21-8-12-11-3-4-14(10-5-6-22-15(20)7-10)23-17(11)24(16(12)13)18(25)26-19/h3-9H,1-2H3.
What are the key properties of 13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one?
13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one has a molecular weight of 456.24 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-iodo-4-pyridinyl)-4,4-dimethyl-3-oxa-1,7,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaen-2-one is sourced from PubChem (CID 134202747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).