2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide

C29H23FN4O3 — CID 4967394

IUPAC2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C1=O
InChIInChI=1S/C29H23FN4O3/c1-2-15-31-27(35)20-8-4-6-10-23(20)34-28(36)24-16-21-19-7-3-5-9-22(19)32-25(21)26(33(24)29(34)37)17-11-13-18(30)14-12-17/h2-14,24,26,32H,1,15-16H2,(H,31,35)
InChIKeyXMGZZHCXTCUKSZ-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.71
Rot. Bonds5

About 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide

2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide (PubChem CID 4967394) has the molecular formula C29H23FN4O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide
PubChem CID4967394
Molecular FormulaC29H23FN4O3
Molecular Weight494.53 g/mol
Exact Mass494.18
IUPAC Name2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C1=O
InChIInChI=1S/C29H23FN4O3/c1-2-15-31-27(35)20-8-4-6-10-23(20)34-28(36)24-16-21-19-7-3-5-9-22(19)32-25(21)26(33(24)29(34)37)17-11-13-18(30)14-12-17/h2-14,24,26,32H,1,15-16H2,(H,31,35)
InChIKeyXMGZZHCXTCUKSZ-UHFFFAOYSA-N
XLogP4.71
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide
CID 4868711
2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide
CID 40826005
2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide
CID 40826006
N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
CID 95372709
2-[(10S,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-methoxyethyl)benzamide
CID 40825593
N-cyclooctyl-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
CID 95373648
2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 93472889
2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propylbenzamide
CID 4838754
2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide
CID 73256215
2-[(10R,15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-methoxyethyl)benzamide
CID 40825429
2-[(10S,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 95373865
2-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide
CID 4964499

Frequently Asked Questions

What is the IUPAC name of 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide?
The IUPAC name of 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide (CID 4967394) is 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C1=O.
What is the InChIKey of 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide?
The InChIKey is XMGZZHCXTCUKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O3/c1-2-15-31-27(35)20-8-4-6-10-23(20)34-28(36)24-16-21-19-7-3-5-9-22(19)32-25(21)26(33(24)29(34)37)17-11-13-18(30)14-12-17/h2-14,24,26,32H,1,15-16H2,(H,31,35).
What are the key properties of 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide?
2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide has a molecular weight of 494.53 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 4967394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).