10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one

C23H16N4O — CID 24949086

IUPAC10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one
SMILESO=c1c2ccccc2cc2n1Cc1c-2nc2ccccc2c1Cn1ccnc1
InChIInChI=1S/C23H16N4O/c28-23-16-6-2-1-5-15(16)11-21-22-19(13-27(21)23)18(12-26-10-9-24-14-26)17-7-3-4-8-20(17)25-22/h1-11,14H,12-13H2
InChIKeyRAKSINJCWRHGRK-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.82
Rot. Bonds2

About 10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one

10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one (PubChem CID 24949086) has the molecular formula C23H16N4O and a molecular weight of 364.41 g/mol. Its IUPAC name is 10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one.

Molecular Properties

Compound Name10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one
PubChem CID24949086
Molecular FormulaC23H16N4O
Molecular Weight364.41 g/mol
Exact Mass364.13
IUPAC Name10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one
SMILESO=c1c2ccccc2cc2n1Cc1c-2nc2ccccc2c1Cn1ccnc1
InChIInChI=1S/C23H16N4O/c28-23-16-6-2-1-5-15(16)11-21-22-19(13-27(21)23)18(12-26-10-9-24-14-26)17-7-3-4-8-20(17)25-22/h1-11,14H,12-13H2
InChIKeyRAKSINJCWRHGRK-UHFFFAOYSA-N
XLogP3.82
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one?
The IUPAC name of 10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one (CID 24949086) is 10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one.
What is the SMILES notation for 10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one?
The canonical SMILES for 10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one is O=c1c2ccccc2cc2n1Cc1c-2nc2ccccc2c1Cn1ccnc1.
What is the InChIKey of 10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one?
The InChIKey is RAKSINJCWRHGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O/c28-23-16-6-2-1-5-15(16)11-21-22-19(13-27(21)23)18(12-26-10-9-24-14-26)17-7-3-4-8-20(17)25-22/h1-11,14H,12-13H2.
What are the key properties of 10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one?
10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one has a molecular weight of 364.41 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(imidazol-1-ylmethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one is sourced from PubChem (CID 24949086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).