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

C35H36FN5O3 — CID 95373865

IUPAC2-[(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
SMILESCC1(C)CC(NC(=O)c2ccccc2N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(F)cc4)N3C2=O)CC(C)(C)N1
InChIInChI=1S/C35H36FN5O3/c1-34(2)18-22(19-35(3,4)39-34)37-31(42)24-10-6-8-12-27(24)41-32(43)28-17-25-23-9-5-7-11-26(23)38-29(25)30(40(28)33(41)44)20-13-15-21(36)16-14-20/h5-16,22,28,30,38-39H,17-19H2,1-4H3,(H,37,42)/t28-,30-/m0/s1
InChIKeyQSNBJEHSESIERJ-JDXGNMNLSA-N
MW593.70 g/mol
LogP5.83
Rot. Bonds4

About 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

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 (PubChem CID 95373865) has the molecular formula C35H36FN5O3 and a molecular weight of 593.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID95373865
Molecular FormulaC35H36FN5O3
Molecular Weight593.70 g/mol
Exact Mass593.28
IUPAC Name2-[(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
SMILESCC1(C)CC(NC(=O)c2ccccc2N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(F)cc4)N3C2=O)CC(C)(C)N1
InChIInChI=1S/C35H36FN5O3/c1-34(2)18-22(19-35(3,4)39-34)37-31(42)24-10-6-8-12-27(24)41-32(43)28-17-25-23-9-5-7-11-26(23)38-29(25)30(40(28)33(41)44)20-13-15-21(36)16-14-20/h5-16,22,28,30,38-39H,17-19H2,1-4H3,(H,37,42)/t28-,30-/m0/s1
InChIKeyQSNBJEHSESIERJ-JDXGNMNLSA-N
XLogP5.83
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[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-[(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
methyl 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]benzoate
CID 3732285
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)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide
CID 40825844
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
N-[2-(2-fluorophenyl)ethyl]-2-[(10S,15S)-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]benzamide
CID 95374316

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(NC(=O)c2ccccc2N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(F)cc4)N3C2=O)CC(C)(C)N1.
What is the InChIKey of 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?
The InChIKey is QSNBJEHSESIERJ-JDXGNMNLSA-N. The full InChI is InChI=1S/C35H36FN5O3/c1-34(2)18-22(19-35(3,4)39-34)37-31(42)24-10-6-8-12-27(24)41-32(43)28-17-25-23-9-5-7-11-26(23)38-29(25)30(40(28)33(41)44)20-13-15-21(36)16-14-20/h5-16,22,28,30,38-39H,17-19H2,1-4H3,(H,37,42)/t28-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 593.70 g/mol, XLogP of 5.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95373865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).