N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide

C26H24N4O4 — CID 98201941

IUPACN-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2cccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccccc34)c2)cc1
InChIInChI=1S/C26H24N4O4/c1-16(31)27-18-10-12-19(13-11-18)28-24(32)17-6-5-7-20(14-17)30-25(33)29-22-15-26(30,2)34-23-9-4-3-8-21(22)23/h3-14,22H,15H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)/t22-,26+/m0/s1
InChIKeyXIQUUIPBXNOMEA-BKMJKUGQSA-N
MW456.50 g/mol
LogP4.67
Rot. Bonds4

About N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide

N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide (PubChem CID 98201941) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
PubChem CID98201941
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC NameN-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2cccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccccc34)c2)cc1
InChIInChI=1S/C26H24N4O4/c1-16(31)27-18-10-12-19(13-11-18)28-24(32)17-6-5-7-20(14-17)30-25(33)29-22-15-26(30,2)34-23-9-4-3-8-21(22)23/h3-14,22H,15H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)/t22-,26+/m0/s1
InChIKeyXIQUUIPBXNOMEA-BKMJKUGQSA-N
XLogP4.67
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide with MolForge

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Related Compounds

N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
CID 46251134
N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
CID 92715291
ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate
CID 46251126
N-cyclopentyl-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
CID 40500897
N-(2-methoxyphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
CID 46251123
3-[(1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoate
CID 7183373
3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 15992364
N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide
CID 98202141
3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide
CID 46507617
ethyl 4-[[3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoyl]amino]benzoate
CID 46507604
N-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
CID 98176218
(1S,9S)-10-(3-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 6952219

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide?
The IUPAC name of N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide (CID 98201941) is N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide.
What is the SMILES notation for N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide?
The canonical SMILES for N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide is CC(=O)Nc1ccc(NC(=O)c2cccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccccc34)c2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide?
The InChIKey is XIQUUIPBXNOMEA-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-16(31)27-18-10-12-19(13-11-18)28-24(32)17-6-5-7-20(14-17)30-25(33)29-22-15-26(30,2)34-23-9-4-3-8-21(22)23/h3-14,22H,15H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)/t22-,26+/m0/s1.
What are the key properties of N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide?
N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide has a molecular weight of 456.50 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide is sourced from PubChem (CID 98201941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).