N-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide

C27H24N2O4 — CID 1399791

IUPACN-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide
SMILESCc1nc2oc(C(=O)c3ccccc3)c(NC(=O)c3ccccc3)c2c2c1COC(C)(C)C2
InChIInChI=1S/C27H24N2O4/c1-16-20-15-32-27(2,3)14-19(20)21-22(29-25(31)18-12-8-5-9-13-18)24(33-26(21)28-16)23(30)17-10-6-4-7-11-17/h4-13H,14-15H2,1-3H3,(H,29,31)
InChIKeyZUKLSMZFEFWTRF-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.47
Rot. Bonds4

About N-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide

N-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide (PubChem CID 1399791) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide.

Molecular Properties

Compound NameN-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide
PubChem CID1399791
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC NameN-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide
SMILESCc1nc2oc(C(=O)c3ccccc3)c(NC(=O)c3ccccc3)c2c2c1COC(C)(C)C2
InChIInChI=1S/C27H24N2O4/c1-16-20-15-32-27(2,3)14-19(20)21-22(29-25(31)18-12-8-5-9-13-18)24(33-26(21)28-16)23(30)17-10-6-4-7-11-17/h4-13H,14-15H2,1-3H3,(H,29,31)
InChIKeyZUKLSMZFEFWTRF-UHFFFAOYSA-N
XLogP5.47
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide?
The IUPAC name of N-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide (CID 1399791) is N-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide.
What is the SMILES notation for N-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide?
The canonical SMILES for N-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide is Cc1nc2oc(C(=O)c3ccccc3)c(NC(=O)c3ccccc3)c2c2c1COC(C)(C)C2.
What is the InChIKey of N-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide?
The InChIKey is ZUKLSMZFEFWTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-16-20-15-32-27(2,3)14-19(20)21-22(29-25(31)18-12-8-5-9-13-18)24(33-26(21)28-16)23(30)17-10-6-4-7-11-17/h4-13H,14-15H2,1-3H3,(H,29,31).
What are the key properties of N-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide?
N-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide has a molecular weight of 440.50 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide is sourced from PubChem (CID 1399791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).