6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one

C19H16BrN3O — CID 86344796

IUPAC6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one
SMILESCN1c2ccccc2C(=O)N2CCn3c(cc4cc(Br)ccc43)C21
InChIInChI=1S/C19H16BrN3O/c1-21-16-5-3-2-4-14(16)19(24)23-9-8-22-15-7-6-13(20)10-12(15)11-17(22)18(21)23/h2-7,10-11,18H,8-9H2,1H3
InChIKeyBCCZJNYODPKLAH-UHFFFAOYSA-N
MW382.26 g/mol
LogP4.01
Rot. Bonds

About 6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one

6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one (PubChem CID 86344796) has the molecular formula C19H16BrN3O and a molecular weight of 382.26 g/mol. Its IUPAC name is 6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one
PubChem CID86344796
Molecular FormulaC19H16BrN3O
Molecular Weight382.26 g/mol
Exact Mass381.05
IUPAC Name6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one
SMILESCN1c2ccccc2C(=O)N2CCn3c(cc4cc(Br)ccc43)C21
InChIInChI=1S/C19H16BrN3O/c1-21-16-5-3-2-4-14(16)19(24)23-9-8-22-15-7-6-13(20)10-12(15)11-17(22)18(21)23/h2-7,10-11,18H,8-9H2,1H3
InChIKeyBCCZJNYODPKLAH-UHFFFAOYSA-N
XLogP4.01
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one?
The IUPAC name of 6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one (CID 86344796) is 6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one.
What is the SMILES notation for 6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one?
The canonical SMILES for 6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one is CN1c2ccccc2C(=O)N2CCn3c(cc4cc(Br)ccc43)C21.
What is the InChIKey of 6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one?
The InChIKey is BCCZJNYODPKLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O/c1-21-16-5-3-2-4-14(16)19(24)23-9-8-22-15-7-6-13(20)10-12(15)11-17(22)18(21)23/h2-7,10-11,18H,8-9H2,1H3.
What are the key properties of 6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one?
6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one has a molecular weight of 382.26 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one is sourced from PubChem (CID 86344796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).