5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide

C28H21ClFN3O2 — CID 71619336

IUPAC5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)c2c3n(c4ccc(Cl)cc4c2=O)CCN13
InChIInChI=1S/C28H21ClFN3O2/c1-16-23(27(35)31-20-5-3-2-4-6-20)24(17-7-10-19(30)11-8-17)25-26(34)21-15-18(29)9-12-22(21)33-14-13-32(16)28(25)33/h2-12,15,24H,13-14H2,1H3,(H,31,35)
InChIKeyIHDIFNHSZIKQOB-UHFFFAOYSA-N
MW485.95 g/mol
LogP5.67
Rot. Bonds3

About 5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide

5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide (PubChem CID 71619336) has the molecular formula C28H21ClFN3O2 and a molecular weight of 485.95 g/mol. Its IUPAC name is 5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide.

Molecular Properties

Compound Name5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide
PubChem CID71619336
Molecular FormulaC28H21ClFN3O2
Molecular Weight485.95 g/mol
Exact Mass485.13
IUPAC Name5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)c2c3n(c4ccc(Cl)cc4c2=O)CCN13
InChIInChI=1S/C28H21ClFN3O2/c1-16-23(27(35)31-20-5-3-2-4-6-20)24(17-7-10-19(30)11-8-17)25-26(34)21-15-18(29)9-12-22(21)33-14-13-32(16)28(25)33/h2-12,15,24H,13-14H2,1H3,(H,31,35)
InChIKeyIHDIFNHSZIKQOB-UHFFFAOYSA-N
XLogP5.67
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.95
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide?
The IUPAC name of 5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide (CID 71619336) is 5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide.
What is the SMILES notation for 5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide?
The canonical SMILES for 5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)c2c3n(c4ccc(Cl)cc4c2=O)CCN13.
What is the InChIKey of 5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide?
The InChIKey is IHDIFNHSZIKQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN3O2/c1-16-23(27(35)31-20-5-3-2-4-6-20)24(17-7-10-19(30)11-8-17)25-26(34)21-15-18(29)9-12-22(21)33-14-13-32(16)28(25)33/h2-12,15,24H,13-14H2,1H3,(H,31,35).
What are the key properties of 5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide?
5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide has a molecular weight of 485.95 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-10-(4-fluorophenyl)-12-methyl-8-oxo-N-phenyl-1,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),11-pentaene-11-carboxamide is sourced from PubChem (CID 71619336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).