16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione

C23H16ClN3O4 — CID 122471484

IUPAC16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione
SMILESO=C1c2cc3c(cc2-c2c1c1ccc(Cl)cc1c(=O)n2CCCn1ccnc1)OCO3
InChIInChI=1S/C23H16ClN3O4/c24-13-2-3-14-17(8-13)23(29)27(6-1-5-26-7-4-25-11-26)21-15-9-18-19(31-12-30-18)10-16(15)22(28)20(14)21/h2-4,7-11H,1,5-6,12H2
InChIKeyVYUYFJRNLYJOIS-UHFFFAOYSA-N
MW433.85 g/mol
LogP3.88
Rot. Bonds4

About 16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione

16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione (PubChem CID 122471484) has the molecular formula C23H16ClN3O4 and a molecular weight of 433.85 g/mol. Its IUPAC name is 16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione.

Molecular Properties

Compound Name16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione
PubChem CID122471484
Molecular FormulaC23H16ClN3O4
Molecular Weight433.85 g/mol
Exact Mass433.08
IUPAC Name16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione
SMILESO=C1c2cc3c(cc2-c2c1c1ccc(Cl)cc1c(=O)n2CCCn1ccnc1)OCO3
InChIInChI=1S/C23H16ClN3O4/c24-13-2-3-14-17(8-13)23(29)27(6-1-5-26-7-4-25-11-26)21-15-9-18-19(31-12-30-18)10-16(15)22(28)20(14)21/h2-4,7-11H,1,5-6,12H2
InChIKeyVYUYFJRNLYJOIS-UHFFFAOYSA-N
XLogP3.88
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze 16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
The IUPAC name of 16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione (CID 122471484) is 16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione.
What is the SMILES notation for 16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
The canonical SMILES for 16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione is O=C1c2cc3c(cc2-c2c1c1ccc(Cl)cc1c(=O)n2CCCn1ccnc1)OCO3.
What is the InChIKey of 16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
The InChIKey is VYUYFJRNLYJOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O4/c24-13-2-3-14-17(8-13)23(29)27(6-1-5-26-7-4-25-11-26)21-15-9-18-19(31-12-30-18)10-16(15)22(28)20(14)21/h2-4,7-11H,1,5-6,12H2.
What are the key properties of 16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione has a molecular weight of 433.85 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione is sourced from PubChem (CID 122471484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).