11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one

C35H22ClN5O3 — CID 139221131

IUPAC11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one
SMILESCc1noc(/C=C/c2ccccc2)c1-n1c(C)nc2nc3c4c(cc(-c5ccccc5Cl)nc4c2c1=O)-c1ccccc1O3
InChIInChI=1S/C35H22ClN5O3/c1-19-32(28(44-40-19)17-16-21-10-4-3-5-11-21)41-20(2)37-33-30(35(41)42)31-29-24(18-26(38-31)23-13-6-8-14-25(23)36)22-12-7-9-15-27(22)43-34(29)39-33/h3-18H,1-2H3/b17-16+
InChIKeyOPQRXRHPGWBEBJ-WUKNDPDISA-N
MW596.05 g/mol
LogP8.20
Rot. Bonds4

About 11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one

11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one (PubChem CID 139221131) has the molecular formula C35H22ClN5O3 and a molecular weight of 596.05 g/mol. Its IUPAC name is 11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one.

Molecular Properties

Compound Name11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one
PubChem CID139221131
Molecular FormulaC35H22ClN5O3
Molecular Weight596.05 g/mol
Exact Mass595.14
IUPAC Name11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one
SMILESCc1noc(/C=C/c2ccccc2)c1-n1c(C)nc2nc3c4c(cc(-c5ccccc5Cl)nc4c2c1=O)-c1ccccc1O3
InChIInChI=1S/C35H22ClN5O3/c1-19-32(28(44-40-19)17-16-21-10-4-3-5-11-21)41-20(2)37-33-30(35(41)42)31-29-24(18-26(38-31)23-13-6-8-14-25(23)36)22-12-7-9-15-27(22)43-34(29)39-33/h3-18H,1-2H3/b17-16+
InChIKeyOPQRXRHPGWBEBJ-WUKNDPDISA-N
XLogP8.20
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.05
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one?
The IUPAC name of 11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one (CID 139221131) is 11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one.
What is the SMILES notation for 11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one?
The canonical SMILES for 11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one is Cc1noc(/C=C/c2ccccc2)c1-n1c(C)nc2nc3c4c(cc(-c5ccccc5Cl)nc4c2c1=O)-c1ccccc1O3.
What is the InChIKey of 11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one?
The InChIKey is OPQRXRHPGWBEBJ-WUKNDPDISA-N. The full InChI is InChI=1S/C35H22ClN5O3/c1-19-32(28(44-40-19)17-16-21-10-4-3-5-11-21)41-20(2)37-33-30(35(41)42)31-29-24(18-26(38-31)23-13-6-8-14-25(23)36)22-12-7-9-15-27(22)43-34(29)39-33/h3-18H,1-2H3/b17-16+.
What are the key properties of 11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one?
11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one has a molecular weight of 596.05 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-chlorophenyl)-5-methyl-6-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]-20-oxa-2,4,6,10-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,9(21),10,12,14,16,18-nonaen-7-one is sourced from PubChem (CID 139221131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).