N-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide

C20H18N6O3 — CID 95798015

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide
SMILESCc1cc2c(o1)c1cnn(CC(=O)NCc3nc4ccccc4[nH]3)c(=O)c1n2C
InChIInChI=1S/C20H18N6O3/c1-11-7-15-19(29-11)12-8-22-26(20(28)18(12)25(15)2)10-17(27)21-9-16-23-13-5-3-4-6-14(13)24-16/h3-8H,9-10H2,1-2H3,(H,21,27)(H,23,24)
InChIKeyUBKLJLJWBYNQHS-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.98
Rot. Bonds4

About N-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide

N-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide (PubChem CID 95798015) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide
PubChem CID95798015
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide
SMILESCc1cc2c(o1)c1cnn(CC(=O)NCc3nc4ccccc4[nH]3)c(=O)c1n2C
InChIInChI=1S/C20H18N6O3/c1-11-7-15-19(29-11)12-8-22-26(20(28)18(12)25(15)2)10-17(27)21-9-16-23-13-5-3-4-6-14(13)24-16/h3-8H,9-10H2,1-2H3,(H,21,27)(H,23,24)
InChIKeyUBKLJLJWBYNQHS-UHFFFAOYSA-N
XLogP1.98
TPSA110.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide (CID 95798015) is N-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide is Cc1cc2c(o1)c1cnn(CC(=O)NCc3nc4ccccc4[nH]3)c(=O)c1n2C.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide?
The InChIKey is UBKLJLJWBYNQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-11-7-15-19(29-11)12-8-22-26(20(28)18(12)25(15)2)10-17(27)21-9-16-23-13-5-3-4-6-14(13)24-16/h3-8H,9-10H2,1-2H3,(H,21,27)(H,23,24).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide?
N-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide has a molecular weight of 390.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide is sourced from PubChem (CID 95798015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).