6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene

C20H13ClN2O2 — CID 86298634

IUPAC6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene
SMILESClc1nc(-c2ccccc2)nc2c1CCOc1c-2oc2ccccc12
InChIInChI=1S/C20H13ClN2O2/c21-19-14-10-11-24-17-13-8-4-5-9-15(13)25-18(17)16(14)22-20(23-19)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyLLODNCUREHDKJV-UHFFFAOYSA-N
MW348.79 g/mol
LogP5.15
Rot. Bonds1

About 6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene

6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene (PubChem CID 86298634) has the molecular formula C20H13ClN2O2 and a molecular weight of 348.79 g/mol. Its IUPAC name is 6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene.

Molecular Properties

Compound Name6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene
PubChem CID86298634
Molecular FormulaC20H13ClN2O2
Molecular Weight348.79 g/mol
Exact Mass348.07
IUPAC Name6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene
SMILESClc1nc(-c2ccccc2)nc2c1CCOc1c-2oc2ccccc12
InChIInChI=1S/C20H13ClN2O2/c21-19-14-10-11-24-17-13-8-4-5-9-15(13)25-18(17)16(14)22-20(23-19)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyLLODNCUREHDKJV-UHFFFAOYSA-N
XLogP5.15
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.79
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene with MolForge

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Related Compounds

6-chloro-4-ethyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene
CID 139218359
2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol
CID 139219121
2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)amino]ethanol
CID 139218380
4-chloro-2-phenyl-5,6-dihydrofuro[2,3-d]pyrimidine
CID 10561592
2-(5-dibenzofuran-2-yl-2-dibenzofuran-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402344
2-phenyl-4-[4-[4-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489508
4-phenyl-2-[4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489670
2-phenyl-4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489550
2-chloro-4-[3-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122490040
4-chloro-2-phenyl-5,6-dihydrothieno[2,3-d]pyrimidine
CID 13103660
2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 122628602
2-(3-chlorophenyl)-4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazine
CID 169004283

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene?
The IUPAC name of 6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene (CID 86298634) is 6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene.
What is the SMILES notation for 6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene?
The canonical SMILES for 6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene is Clc1nc(-c2ccccc2)nc2c1CCOc1c-2oc2ccccc12.
What is the InChIKey of 6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene?
The InChIKey is LLODNCUREHDKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O2/c21-19-14-10-11-24-17-13-8-4-5-9-15(13)25-18(17)16(14)22-20(23-19)12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of 6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene?
6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene has a molecular weight of 348.79 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene is sourced from PubChem (CID 86298634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).