3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

C25H17ClN2O3 — CID 71458916

IUPAC3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
SMILESO=C1c2ccccc2OC2c3c(c4ccccc4n3C(=O)c3ccc(Cl)cc3)CCN12
InChIInChI=1S/C25H17ClN2O3/c26-16-11-9-15(10-12-16)23(29)28-20-7-3-1-5-17(20)18-13-14-27-24(30)19-6-2-4-8-21(19)31-25(27)22(18)28/h1-12,25H,13-14H2
InChIKeyAJGAZOHZGWGDPY-UHFFFAOYSA-N
MW428.88 g/mol
LogP5.07
Rot. Bonds1

About 3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one (PubChem CID 71458916) has the molecular formula C25H17ClN2O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is 3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
PubChem CID71458916
Molecular FormulaC25H17ClN2O3
Molecular Weight428.88 g/mol
Exact Mass428.09
IUPAC Name3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
SMILESO=C1c2ccccc2OC2c3c(c4ccccc4n3C(=O)c3ccc(Cl)cc3)CCN12
InChIInChI=1S/C25H17ClN2O3/c26-16-11-9-15(10-12-16)23(29)28-20-7-3-1-5-17(20)18-13-14-27-24(30)19-6-2-4-8-21(19)31-25(27)22(18)28/h1-12,25H,13-14H2
InChIKeyAJGAZOHZGWGDPY-UHFFFAOYSA-N
XLogP5.07
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.88
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The IUPAC name of 3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one (CID 71458916) is 3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one.
What is the SMILES notation for 3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The canonical SMILES for 3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one is O=C1c2ccccc2OC2c3c(c4ccccc4n3C(=O)c3ccc(Cl)cc3)CCN12.
What is the InChIKey of 3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The InChIKey is AJGAZOHZGWGDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O3/c26-16-11-9-15(10-12-16)23(29)28-20-7-3-1-5-17(20)18-13-14-27-24(30)19-6-2-4-8-21(19)31-25(27)22(18)28/h1-12,25H,13-14H2.
What are the key properties of 3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one has a molecular weight of 428.88 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobenzoyl)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one is sourced from PubChem (CID 71458916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).