17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one

C19H16ClN3O — CID 56967987

IUPAC17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
SMILESCN1c2ccc(Cl)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIInChI=1S/C19H16ClN3O/c1-22-16-7-6-11(20)10-14(16)19(24)23-9-8-13-12-4-2-3-5-15(12)21-17(13)18(22)23/h2-7,10,18,21H,8-9H2,1H3
InChIKeyYPANHQUQZMGGSB-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.97
Rot. Bonds

About 17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one

17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one (PubChem CID 56967987) has the molecular formula C19H16ClN3O and a molecular weight of 337.81 g/mol. Its IUPAC name is 17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one.

Molecular Properties

Compound Name17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
PubChem CID56967987
Molecular FormulaC19H16ClN3O
Molecular Weight337.81 g/mol
Exact Mass337.10
IUPAC Name17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
SMILESCN1c2ccc(Cl)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIInChI=1S/C19H16ClN3O/c1-22-16-7-6-11(20)10-14(16)19(24)23-9-8-13-12-4-2-3-5-15(12)21-17(13)18(22)23/h2-7,10,18,21H,8-9H2,1H3
InChIKeyYPANHQUQZMGGSB-UHFFFAOYSA-N
XLogP3.97
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The IUPAC name of 17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one (CID 56967987) is 17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one.
What is the SMILES notation for 17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The canonical SMILES for 17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one is CN1c2ccc(Cl)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21.
What is the InChIKey of 17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The InChIKey is YPANHQUQZMGGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O/c1-22-16-7-6-11(20)10-14(16)19(24)23-9-8-13-12-4-2-3-5-15(12)21-17(13)18(22)23/h2-7,10,18,21H,8-9H2,1H3.
What are the key properties of 17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one has a molecular weight of 337.81 g/mol, XLogP of 3.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one is sourced from PubChem (CID 56967987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).