16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one

C18H12Cl2N2O3 — CID 86293924

IUPAC16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
SMILESO=C1c2c(Cl)cc(Cl)cc2OC2c3[nH]c4ccc(O)cc4c3CCN12
InChIInChI=1S/C18H12Cl2N2O3/c19-8-5-12(20)15-14(6-8)25-18-16-10(3-4-22(18)17(15)24)11-7-9(23)1-2-13(11)21-16/h1-2,5-7,18,21,23H,3-4H2
InChIKeyRECSBVBVNBHHDC-UHFFFAOYSA-N
MW375.21 g/mol
LogP4.27
Rot. Bonds

About 16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one

16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[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 86293924) has the molecular formula C18H12Cl2N2O3 and a molecular weight of 375.21 g/mol. Its IUPAC name is 16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[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 Name16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
PubChem CID86293924
Molecular FormulaC18H12Cl2N2O3
Molecular Weight375.21 g/mol
Exact Mass374.02
IUPAC Name16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
SMILESO=C1c2c(Cl)cc(Cl)cc2OC2c3[nH]c4ccc(O)cc4c3CCN12
InChIInChI=1S/C18H12Cl2N2O3/c19-8-5-12(20)15-14(6-8)25-18-16-10(3-4-22(18)17(15)24)11-7-9(23)1-2-13(11)21-16/h1-2,5-7,18,21,23H,3-4H2
InChIKeyRECSBVBVNBHHDC-UHFFFAOYSA-N
XLogP4.27
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[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 16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one (CID 86293924) is 16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[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 16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[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 16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one is O=C1c2c(Cl)cc(Cl)cc2OC2c3[nH]c4ccc(O)cc4c3CCN12.
What is the InChIKey of 16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[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 RECSBVBVNBHHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O3/c19-8-5-12(20)15-14(6-8)25-18-16-10(3-4-22(18)17(15)24)11-7-9(23)1-2-13(11)21-16/h1-2,5-7,18,21,23H,3-4H2.
What are the key properties of 16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[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 375.21 g/mol, XLogP of 4.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[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 86293924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).