17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one

C19H13N3O2 — CID 16725101

IUPAC17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one
SMILESCOc1ccc2nc3c(cc2c1)Cn1c-3nc2ccccc2c1=O
InChIInChI=1S/C19H13N3O2/c1-24-13-6-7-15-11(9-13)8-12-10-22-18(17(12)20-15)21-16-5-3-2-4-14(16)19(22)23/h2-9H,10H2,1H3
InChIKeyBDBHQNKKHVJBTE-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.98
Rot. Bonds1

About 17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one

17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one (PubChem CID 16725101) has the molecular formula C19H13N3O2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one.

Molecular Properties

Compound Name17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one
PubChem CID16725101
Molecular FormulaC19H13N3O2
Molecular Weight315.33 g/mol
Exact Mass315.10
IUPAC Name17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one
SMILESCOc1ccc2nc3c(cc2c1)Cn1c-3nc2ccccc2c1=O
InChIInChI=1S/C19H13N3O2/c1-24-13-6-7-15-11(9-13)8-12-10-22-18(17(12)20-15)21-16-5-3-2-4-14(16)19(22)23/h2-9H,10H2,1H3
InChIKeyBDBHQNKKHVJBTE-UHFFFAOYSA-N
XLogP2.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one?
The IUPAC name of 17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one (CID 16725101) is 17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one.
What is the SMILES notation for 17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one?
The canonical SMILES for 17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one is COc1ccc2nc3c(cc2c1)Cn1c-3nc2ccccc2c1=O.
What is the InChIKey of 17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one?
The InChIKey is BDBHQNKKHVJBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2/c1-24-13-6-7-15-11(9-13)8-12-10-22-18(17(12)20-15)21-16-5-3-2-4-14(16)19(22)23/h2-9H,10H2,1H3.
What are the key properties of 17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one?
17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one has a molecular weight of 315.33 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one is sourced from PubChem (CID 16725101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).