(11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

C31H26ClN3O4 — CID 148855112

IUPAC(11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1C/C=C\COc1c(Cl)cccc1C2c1ccccc1
InChIInChI=1S/C31H26ClN3O4/c32-25-15-9-14-24-27(23-12-5-2-6-13-23)35-21-33(17-7-8-19-38-29(24)25)31(37)28-30(26(36)16-18-34(28)35)39-20-22-10-3-1-4-11-22/h1-16,18,27H,17,19-21H2/b8-7-
InChIKeyOYFDCILEQZAPRI-FPLPWBNLSA-N
MW540.02 g/mol
LogP5.17
Rot. Bonds4

About (11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

(11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (PubChem CID 148855112) has the molecular formula C31H26ClN3O4 and a molecular weight of 540.02 g/mol. Its IUPAC name is (11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione.

Molecular Properties

Compound Name(11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
PubChem CID148855112
Molecular FormulaC31H26ClN3O4
Molecular Weight540.02 g/mol
Exact Mass539.16
IUPAC Name(11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1C/C=C\COc1c(Cl)cccc1C2c1ccccc1
InChIInChI=1S/C31H26ClN3O4/c32-25-15-9-14-24-27(23-12-5-2-6-13-23)35-21-33(17-7-8-19-38-29(24)25)31(37)28-30(26(36)16-18-34(28)35)39-20-22-10-3-1-4-11-22/h1-16,18,27H,17,19-21H2/b8-7-
InChIKeyOYFDCILEQZAPRI-FPLPWBNLSA-N
XLogP5.17
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.02
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
The IUPAC name of (11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (CID 148855112) is (11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione.
What is the SMILES notation for (11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
The canonical SMILES for (11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione is O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1C/C=C\COc1c(Cl)cccc1C2c1ccccc1.
What is the InChIKey of (11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
The InChIKey is OYFDCILEQZAPRI-FPLPWBNLSA-N. The full InChI is InChI=1S/C31H26ClN3O4/c32-25-15-9-14-24-27(23-12-5-2-6-13-23)35-21-33(17-7-8-19-38-29(24)25)31(37)28-30(26(36)16-18-34(28)35)39-20-22-10-3-1-4-11-22/h1-16,18,27H,17,19-21H2/b8-7-.
What are the key properties of (11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
(11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione has a molecular weight of 540.02 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione is sourced from PubChem (CID 148855112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).