4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide

C27H19Cl2FN4O2 — CID 123808060

IUPAC4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide
SMILESCC(C)c1c2c(nn1-c1ccc(C(N)=O)cc1)C(=O)N1c3c(ccc(Cl)c3F)-c3cc(Cl)ccc3C21
InChIInChI=1S/C27H19Cl2FN4O2/c1-12(2)23-20-22(32-34(23)15-6-3-13(4-7-15)26(31)35)27(36)33-24(20)16-8-5-14(28)11-18(16)17-9-10-19(29)21(30)25(17)33/h3-12,24H,1-2H3,(H2,31,35)
InChIKeyHVNRXOQOJDUWOE-UHFFFAOYSA-N
MW521.38 g/mol
LogP6.27
Rot. Bonds3

About 4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide

4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide (PubChem CID 123808060) has the molecular formula C27H19Cl2FN4O2 and a molecular weight of 521.38 g/mol. Its IUPAC name is 4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide.

Molecular Properties

Compound Name4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide
PubChem CID123808060
Molecular FormulaC27H19Cl2FN4O2
Molecular Weight521.38 g/mol
Exact Mass520.09
IUPAC Name4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide
SMILESCC(C)c1c2c(nn1-c1ccc(C(N)=O)cc1)C(=O)N1c3c(ccc(Cl)c3F)-c3cc(Cl)ccc3C21
InChIInChI=1S/C27H19Cl2FN4O2/c1-12(2)23-20-22(32-34(23)15-6-3-13(4-7-15)26(31)35)27(36)33-24(20)16-8-5-14(28)11-18(16)17-9-10-19(29)21(30)25(17)33/h3-12,24H,1-2H3,(H2,31,35)
InChIKeyHVNRXOQOJDUWOE-UHFFFAOYSA-N
XLogP6.27
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.38
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide?
The IUPAC name of 4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide (CID 123808060) is 4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide.
What is the SMILES notation for 4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide?
The canonical SMILES for 4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide is CC(C)c1c2c(nn1-c1ccc(C(N)=O)cc1)C(=O)N1c3c(ccc(Cl)c3F)-c3cc(Cl)ccc3C21.
What is the InChIKey of 4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide?
The InChIKey is HVNRXOQOJDUWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2FN4O2/c1-12(2)23-20-22(32-34(23)15-6-3-13(4-7-15)26(31)35)27(36)33-24(20)16-8-5-14(28)11-18(16)17-9-10-19(29)21(30)25(17)33/h3-12,24H,1-2H3,(H2,31,35).
What are the key properties of 4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide?
4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide has a molecular weight of 521.38 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,10-dichloro-3-fluoro-20-oxo-16-propan-2-yl-1,17,18-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2(7),3,5,8(13),9,11,15,18-octaen-17-yl)benzamide is sourced from PubChem (CID 123808060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).