12-(hydroxymethyl)-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

C20H14N2O2 — CID 11500618

IUPAC12-(hydroxymethyl)-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=c1c2ccccc2cc2n1C(CO)c1cc3ccccc3nc1-2
InChIInChI=1S/C20H14N2O2/c23-11-18-15-9-13-6-2-4-8-16(13)21-19(15)17-10-12-5-1-3-7-14(12)20(24)22(17)18/h1-10,18,23H,11H2
InChIKeyPXUXXEXVWNUDRP-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.11
Rot. Bonds1

About 12-(hydroxymethyl)-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

12-(hydroxymethyl)-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 11500618) has the molecular formula C20H14N2O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 12-(hydroxymethyl)-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 Name12-(hydroxymethyl)-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 CID11500618
Molecular FormulaC20H14N2O2
Molecular Weight314.34 g/mol
Exact Mass314.11
IUPAC Name12-(hydroxymethyl)-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=c1c2ccccc2cc2n1C(CO)c1cc3ccccc3nc1-2
InChIInChI=1S/C20H14N2O2/c23-11-18-15-9-13-6-2-4-8-16(13)21-19(15)17-10-12-5-1-3-7-14(12)20(24)22(17)18/h1-10,18,23H,11H2
InChIKeyPXUXXEXVWNUDRP-UHFFFAOYSA-N
XLogP3.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-(hydroxymethyl)-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 12-(hydroxymethyl)-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 12-(hydroxymethyl)-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 11500618) is 12-(hydroxymethyl)-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 12-(hydroxymethyl)-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 12-(hydroxymethyl)-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=c1c2ccccc2cc2n1C(CO)c1cc3ccccc3nc1-2.
What is the InChIKey of 12-(hydroxymethyl)-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 PXUXXEXVWNUDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2/c23-11-18-15-9-13-6-2-4-8-16(13)21-19(15)17-10-12-5-1-3-7-14(12)20(24)22(17)18/h1-10,18,23H,11H2.
What are the key properties of 12-(hydroxymethyl)-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?
12-(hydroxymethyl)-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 314.34 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(hydroxymethyl)-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 11500618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).