18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one

C22H17ClN2O3 — CID 52912861

IUPAC18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one
SMILESO=C(c1ccc(Cl)cc1)c1c2n(c3oc(=O)c4ccccc4c13)CCCCN2
InChIInChI=1S/C22H17ClN2O3/c23-14-9-7-13(8-10-14)19(26)18-17-15-5-1-2-6-16(15)22(27)28-21(17)25-12-4-3-11-24-20(18)25/h1-2,5-10,24H,3-4,11-12H2
InChIKeyMOLFUCMQDGRHAW-UHFFFAOYSA-N
MW392.84 g/mol
LogP4.84
Rot. Bonds2

About 18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one

18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one (PubChem CID 52912861) has the molecular formula C22H17ClN2O3 and a molecular weight of 392.84 g/mol. Its IUPAC name is 18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one.

Molecular Properties

Compound Name18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one
PubChem CID52912861
Molecular FormulaC22H17ClN2O3
Molecular Weight392.84 g/mol
Exact Mass392.09
IUPAC Name18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one
SMILESO=C(c1ccc(Cl)cc1)c1c2n(c3oc(=O)c4ccccc4c13)CCCCN2
InChIInChI=1S/C22H17ClN2O3/c23-14-9-7-13(8-10-14)19(26)18-17-15-5-1-2-6-16(15)22(27)28-21(17)25-12-4-3-11-24-20(18)25/h1-2,5-10,24H,3-4,11-12H2
InChIKeyMOLFUCMQDGRHAW-UHFFFAOYSA-N
XLogP4.84
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one?
The IUPAC name of 18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one (CID 52912861) is 18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one.
What is the SMILES notation for 18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one?
The canonical SMILES for 18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one is O=C(c1ccc(Cl)cc1)c1c2n(c3oc(=O)c4ccccc4c13)CCCCN2.
What is the InChIKey of 18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one?
The InChIKey is MOLFUCMQDGRHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3/c23-14-9-7-13(8-10-14)19(26)18-17-15-5-1-2-6-16(15)22(27)28-21(17)25-12-4-3-11-24-20(18)25/h1-2,5-10,24H,3-4,11-12H2.
What are the key properties of 18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one?
18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one has a molecular weight of 392.84 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-chlorobenzoyl)-9-oxa-11,16-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,17-pentaen-8-one is sourced from PubChem (CID 52912861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).