6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one

C19H12N2O2 — CID 783400

IUPAC6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
SMILESCOc1ccc2c(c1)nc1c3cccc4cccc(c(=O)n21)c43
InChIInChI=1S/C19H12N2O2/c1-23-12-8-9-16-15(10-12)20-18-13-6-2-4-11-5-3-7-14(17(11)13)19(22)21(16)18/h2-10H,1H3
InChIKeyLKXACQJIRVWIPL-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.60
Rot. Bonds1

About 6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one

6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one (PubChem CID 783400) has the molecular formula C19H12N2O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one.

Molecular Properties

Compound Name6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
PubChem CID783400
Molecular FormulaC19H12N2O2
Molecular Weight300.32 g/mol
Exact Mass300.09
IUPAC Name6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
SMILESCOc1ccc2c(c1)nc1c3cccc4cccc(c(=O)n21)c43
InChIInChI=1S/C19H12N2O2/c1-23-12-8-9-16-15(10-12)20-18-13-6-2-4-11-5-3-7-14(17(11)13)19(22)21(16)18/h2-10H,1H3
InChIKeyLKXACQJIRVWIPL-UHFFFAOYSA-N
XLogP3.60
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
The IUPAC name of 6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one (CID 783400) is 6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one.
What is the SMILES notation for 6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
The canonical SMILES for 6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one is COc1ccc2c(c1)nc1c3cccc4cccc(c(=O)n21)c43.
What is the InChIKey of 6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
The InChIKey is LKXACQJIRVWIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O2/c1-23-12-8-9-16-15(10-12)20-18-13-6-2-4-11-5-3-7-14(17(11)13)19(22)21(16)18/h2-10H,1H3.
What are the key properties of 6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one has a molecular weight of 300.32 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one is sourced from PubChem (CID 783400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).