2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione

C22H21N5O3 — CID 4899345

IUPAC2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione
SMILESCCC(C)C(c1nc2c3c(C)c(C)oc3ncn2n1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21N5O3/c1-5-11(2)17(27-21(28)14-8-6-7-9-15(14)22(27)29)18-24-19-16-12(3)13(4)30-20(16)23-10-26(19)25-18/h6-11,17H,5H2,1-4H3
InChIKeyFQCTZMVUMFSBIF-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.87
Rot. Bonds4

About 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione

2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione (PubChem CID 4899345) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione
PubChem CID4899345
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione
SMILESCCC(C)C(c1nc2c3c(C)c(C)oc3ncn2n1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21N5O3/c1-5-11(2)17(27-21(28)14-8-6-7-9-15(14)22(27)29)18-24-19-16-12(3)13(4)30-20(16)23-10-26(19)25-18/h6-11,17H,5H2,1-4H3
InChIKeyFQCTZMVUMFSBIF-UHFFFAOYSA-N
XLogP3.87
TPSA93.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione (CID 4899345) is 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione is CCC(C)C(c1nc2c3c(C)c(C)oc3ncn2n1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione?
The InChIKey is FQCTZMVUMFSBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-5-11(2)17(27-21(28)14-8-6-7-9-15(14)22(27)29)18-24-19-16-12(3)13(4)30-20(16)23-10-26(19)25-18/h6-11,17H,5H2,1-4H3.
What are the key properties of 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione?
2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione has a molecular weight of 403.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione is sourced from PubChem (CID 4899345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).