17-chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one

C20H18ClN3O2 — CID 71455266

IUPAC17-chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(Cl)ccc2N(C)C31
InChIInChI=1S/C20H18ClN3O2/c1-23-17-6-3-11(21)9-15(17)20(25)24-8-7-13-14-10-12(26-2)4-5-16(14)22-18(13)19(23)24/h3-6,9-10,19,22H,7-8H2,1-2H3
InChIKeySUZPNKHCFDCCIU-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.98
Rot. Bonds1

About 17-chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one

17-chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one (PubChem CID 71455266) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 17-chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one.

Molecular Properties

Compound Name17-chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
PubChem CID71455266
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name17-chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(Cl)ccc2N(C)C31
InChIInChI=1S/C20H18ClN3O2/c1-23-17-6-3-11(21)9-15(17)20(25)24-8-7-13-14-10-12(26-2)4-5-16(14)22-18(13)19(23)24/h3-6,9-10,19,22H,7-8H2,1-2H3
InChIKeySUZPNKHCFDCCIU-UHFFFAOYSA-N
XLogP3.98
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
The IUPAC name of 17-chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one (CID 71455266) is 17-chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one.
What is the SMILES notation for 17-chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
The canonical SMILES for 17-chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(Cl)ccc2N(C)C31.
What is the InChIKey of 17-chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
The InChIKey is SUZPNKHCFDCCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-23-17-6-3-11(21)9-15(17)20(25)24-8-7-13-14-10-12(26-2)4-5-16(14)22-18(13)19(23)24/h3-6,9-10,19,22H,7-8H2,1-2H3.
What are the key properties of 17-chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
17-chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one has a molecular weight of 367.84 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one is sourced from PubChem (CID 71455266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).