(5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C23H26F3N5O2 — CID 164828883

IUPAC(5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)N2Cc3c(nn4c3C(F)(F)CC[C@@H](C(C)(C)O)C4)C[C@H]2C)ccc1F
InChIInChI=1S/C23H26F3N5O2/c1-13-9-18-16(12-30(13)21(32)28-15-5-6-17(24)19(10-15)27-4)20-23(25,26)8-7-14(22(2,3)33)11-31(20)29-18/h5-6,10,13-14,33H,7-9,11-12H2,1-3H3,(H,28,32)/t13-,14-/m1/s1
InChIKeyKDUJPDNHIHNIDT-ZIAGYGMSSA-N
MW461.49 g/mol
LogP4.82
Rot. Bonds2

About (5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 164828883) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is (5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID164828883
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name(5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)N2Cc3c(nn4c3C(F)(F)CC[C@@H](C(C)(C)O)C4)C[C@H]2C)ccc1F
InChIInChI=1S/C23H26F3N5O2/c1-13-9-18-16(12-30(13)21(32)28-15-5-6-17(24)19(10-15)27-4)20-23(25,26)8-7-14(22(2,3)33)11-31(20)29-18/h5-6,10,13-14,33H,7-9,11-12H2,1-3H3,(H,28,32)/t13-,14-/m1/s1
InChIKeyKDUJPDNHIHNIDT-ZIAGYGMSSA-N
XLogP4.82
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Related Compounds

(5R,11R)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
CID 167650569
(5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
CID 167650567
(5S,11R)-N-(4-fluoro-3-isocyanophenyl)-5-(hydroxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide
CID 153499720
(5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 162716779
(11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 164828889
(11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 164828895
2-[(5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propan-2-ol
CID 155359463
(5R)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 175206477
[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid
CID 155341315
methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate
CID 162716767
N-(3-cyano-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434669
N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341501

Frequently Asked Questions

What is the IUPAC name of (5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 164828883) is (5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is [C-]#[N+]c1cc(NC(=O)N2Cc3c(nn4c3C(F)(F)CC[C@@H](C(C)(C)O)C4)C[C@H]2C)ccc1F.
What is the InChIKey of (5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is KDUJPDNHIHNIDT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-13-9-18-16(12-30(13)21(32)28-15-5-6-17(24)19(10-15)27-4)20-23(25,26)8-7-14(22(2,3)33)11-31(20)29-18/h5-6,10,13-14,33H,7-9,11-12H2,1-3H3,(H,28,32)/t13-,14-/m1/s1.
What are the key properties of (5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 4.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 164828883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).