7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione

C28H26ClNO3 — CID 159747968

IUPAC7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione
SMILESCC1(C)C2=C(CC34CC(=O)C5(COC(c6ccccc6)N5C3=O)CC14)c1ccc(Cl)cc1C2
InChIInChI=1S/C28H26ClNO3/c1-26(2)21-11-17-10-18(29)8-9-19(17)20(21)12-27-14-23(31)28(13-22(26)27)15-33-24(30(28)25(27)32)16-6-4-3-5-7-16/h3-10,22,24H,11-15H2,1-2H3
InChIKeyUGBWBLGUPIZQMM-UHFFFAOYSA-N
MW459.97 g/mol
LogP5.36
Rot. Bonds1

About 7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione

7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione (PubChem CID 159747968) has the molecular formula C28H26ClNO3 and a molecular weight of 459.97 g/mol. Its IUPAC name is 7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione.

Molecular Properties

Compound Name7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione
PubChem CID159747968
Molecular FormulaC28H26ClNO3
Molecular Weight459.97 g/mol
Exact Mass459.16
IUPAC Name7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione
SMILESCC1(C)C2=C(CC34CC(=O)C5(COC(c6ccccc6)N5C3=O)CC14)c1ccc(Cl)cc1C2
InChIInChI=1S/C28H26ClNO3/c1-26(2)21-11-17-10-18(29)8-9-19(17)20(21)12-27-14-23(31)28(13-22(26)27)15-33-24(30(28)25(27)32)16-6-4-3-5-7-16/h3-10,22,24H,11-15H2,1-2H3
InChIKeyUGBWBLGUPIZQMM-UHFFFAOYSA-N
XLogP5.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.97
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione with MolForge

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Related Compounds

(1S,15R)-7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione
CID 160496318

Frequently Asked Questions

What is the IUPAC name of 7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione?
The IUPAC name of 7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione (CID 159747968) is 7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione.
What is the SMILES notation for 7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione?
The canonical SMILES for 7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione is CC1(C)C2=C(CC34CC(=O)C5(COC(c6ccccc6)N5C3=O)CC14)c1ccc(Cl)cc1C2.
What is the InChIKey of 7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione?
The InChIKey is UGBWBLGUPIZQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO3/c1-26(2)21-11-17-10-18(29)8-9-19(17)20(21)12-27-14-23(31)28(13-22(26)27)15-33-24(30(28)25(27)32)16-6-4-3-5-7-16/h3-10,22,24H,11-15H2,1-2H3.
What are the key properties of 7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione?
7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione has a molecular weight of 459.97 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione is sourced from PubChem (CID 159747968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).