17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one

C18H9Cl2N3O2 — CID 102288339

IUPAC17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one
SMILESCc1cc(=O)oc2c1ccc1[nH]c3nc4cc(Cl)c(Cl)cc4nc3c12
InChIInChI=1S/C18H9Cl2N3O2/c1-7-4-14(24)25-17-8(7)2-3-11-15(17)16-18(22-11)23-13-6-10(20)9(19)5-12(13)21-16/h2-6H,1H3,(H,22,23)
InChIKeyANYTWIVXVXNMDK-UHFFFAOYSA-N
MW370.20 g/mol
LogP4.99
Rot. Bonds

About 17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one

17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one (PubChem CID 102288339) has the molecular formula C18H9Cl2N3O2 and a molecular weight of 370.20 g/mol. Its IUPAC name is 17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one.

Molecular Properties

Compound Name17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one
PubChem CID102288339
Molecular FormulaC18H9Cl2N3O2
Molecular Weight370.20 g/mol
Exact Mass369.01
IUPAC Name17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one
SMILESCc1cc(=O)oc2c1ccc1[nH]c3nc4cc(Cl)c(Cl)cc4nc3c12
InChIInChI=1S/C18H9Cl2N3O2/c1-7-4-14(24)25-17-8(7)2-3-11-15(17)16-18(22-11)23-13-6-10(20)9(19)5-12(13)21-16/h2-6H,1H3,(H,22,23)
InChIKeyANYTWIVXVXNMDK-UHFFFAOYSA-N
XLogP4.99
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one?
The IUPAC name of 17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one (CID 102288339) is 17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one.
What is the SMILES notation for 17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one?
The canonical SMILES for 17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one is Cc1cc(=O)oc2c1ccc1[nH]c3nc4cc(Cl)c(Cl)cc4nc3c12.
What is the InChIKey of 17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one?
The InChIKey is ANYTWIVXVXNMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2N3O2/c1-7-4-14(24)25-17-8(7)2-3-11-15(17)16-18(22-11)23-13-6-10(20)9(19)5-12(13)21-16/h2-6H,1H3,(H,22,23).
What are the key properties of 17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one?
17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one has a molecular weight of 370.20 g/mol, XLogP of 4.99, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-dichloro-7-methyl-4-oxa-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),6,9,13,15,17,19-nonaen-5-one is sourced from PubChem (CID 102288339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).