(1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

C22H19F3N6O4S — CID 146346646

IUPAC(1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
SMILESCn1cc2c(c1C(=O)Nc1cc(F)c(F)c(F)c1)OC[C@H]1CN(C(=O)c3c[nH]c(=O)cn3)C[C@H]1NS2
InChIInChI=1S/C22H19F3N6O4S/c1-30-8-16-20(19(30)21(33)28-11-2-12(23)18(25)13(24)3-11)35-9-10-6-31(7-15(10)29-36-16)22(34)14-4-27-17(32)5-26-14/h2-5,8,10,15,29H,6-7,9H2,1H3,(H,27,32)(H,28,33)/t10-,15-/m1/s1
InChIKeyLHCLHVDCCFEUPS-MEBBXXQBSA-N
MW520.49 g/mol
LogP1.91
Rot. Bonds3

About (1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

(1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (PubChem CID 146346646) has the molecular formula C22H19F3N6O4S and a molecular weight of 520.49 g/mol. Its IUPAC name is (1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

Molecular Properties

Compound Name(1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
PubChem CID146346646
Molecular FormulaC22H19F3N6O4S
Molecular Weight520.49 g/mol
Exact Mass520.11
IUPAC Name(1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
SMILESCn1cc2c(c1C(=O)Nc1cc(F)c(F)c(F)c1)OC[C@H]1CN(C(=O)c3c[nH]c(=O)cn3)C[C@H]1NS2
InChIInChI=1S/C22H19F3N6O4S/c1-30-8-16-20(19(30)21(33)28-11-2-12(23)18(25)13(24)3-11)35-9-10-6-31(7-15(10)29-36-16)22(34)14-4-27-17(32)5-26-14/h2-5,8,10,15,29H,6-7,9H2,1H3,(H,27,32)(H,28,33)/t10-,15-/m1/s1
InChIKeyLHCLHVDCCFEUPS-MEBBXXQBSA-N
XLogP1.91
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid
CID 175151131
(1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315604
13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315573
(1R,11R)-6,13-dimethyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146337016
13-[(2S)-2-aminopropanoyl]-6-methyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146346524
6-methyl-13-methylsulfonyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146336944
(1S,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 164731074
(11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146363288
ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate
CID 146363227
7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylic acid
CID 146336979
N-(3,4-difluorophenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155330395
N-(3,4-difluorophenyl)-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6-diazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146336937

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?
The IUPAC name of (1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (CID 146346646) is (1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.
What is the SMILES notation for (1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?
The canonical SMILES for (1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is Cn1cc2c(c1C(=O)Nc1cc(F)c(F)c(F)c1)OC[C@H]1CN(C(=O)c3c[nH]c(=O)cn3)C[C@H]1NS2.
What is the InChIKey of (1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?
The InChIKey is LHCLHVDCCFEUPS-MEBBXXQBSA-N. The full InChI is InChI=1S/C22H19F3N6O4S/c1-30-8-16-20(19(30)21(33)28-11-2-12(23)18(25)13(24)3-11)35-9-10-6-31(7-15(10)29-36-16)22(34)14-4-27-17(32)5-26-14/h2-5,8,10,15,29H,6-7,9H2,1H3,(H,27,32)(H,28,33)/t10-,15-/m1/s1.
What are the key properties of (1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?
(1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide has a molecular weight of 520.49 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 146346646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).