7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one

C20H18N4O3 — CID 90465997

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one
SMILESCc1noc(C)c1-c1ccc2c(=O)n(C)n3c2c1OCC3c1ccccn1
InChIInChI=1S/C20H18N4O3/c1-11-17(12(2)27-22-11)13-7-8-14-18-19(13)26-10-16(15-6-4-5-9-21-15)24(18)23(3)20(14)25/h4-9,16H,10H2,1-3H3
InChIKeyBHXVPKQWJANCIF-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.99
Rot. Bonds2

About 7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one

7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one (PubChem CID 90465997) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one
PubChem CID90465997
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one
SMILESCc1noc(C)c1-c1ccc2c(=O)n(C)n3c2c1OCC3c1ccccn1
InChIInChI=1S/C20H18N4O3/c1-11-17(12(2)27-22-11)13-7-8-14-18-19(13)26-10-16(15-6-4-5-9-21-15)24(18)23(3)20(14)25/h4-9,16H,10H2,1-3H3
InChIKeyBHXVPKQWJANCIF-UHFFFAOYSA-N
XLogP2.99
TPSA75.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one (CID 90465997) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one is Cc1noc(C)c1-c1ccc2c(=O)n(C)n3c2c1OCC3c1ccccn1.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one?
The InChIKey is BHXVPKQWJANCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-11-17(12(2)27-22-11)13-7-8-14-18-19(13)26-10-16(15-6-4-5-9-21-15)24(18)23(3)20(14)25/h4-9,16H,10H2,1-3H3.
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one has a molecular weight of 362.39 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-2-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one is sourced from PubChem (CID 90465997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).