(11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C22H25FN6O3 — CID 153499722

IUPAC(11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)N2CCc3nn4c(c3C2)C(=O)N(C)C[C@@H]([C@H](O)CC)C4)ccc1F
InChIInChI=1S/C22H25FN6O3/c1-4-19(30)13-10-27(3)21(31)20-15-12-28(8-7-17(15)26-29(20)11-13)22(32)25-14-5-6-16(23)18(9-14)24-2/h5-6,9,13,19,30H,4,7-8,10-12H2,1,3H3,(H,25,32)/t13-,19-/m1/s1
InChIKeyUHULIDBJJVUGOR-BFUOFWGJSA-N
MW440.48 g/mol
LogP2.64
Rot. Bonds3

About (11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 153499722) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is (11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID153499722
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name(11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)N2CCc3nn4c(c3C2)C(=O)N(C)C[C@@H]([C@H](O)CC)C4)ccc1F
InChIInChI=1S/C22H25FN6O3/c1-4-19(30)13-10-27(3)21(31)20-15-12-28(8-7-17(15)26-29(20)11-13)22(32)25-14-5-6-16(23)18(9-14)24-2/h5-6,9,13,19,30H,4,7-8,10-12H2,1,3H3,(H,25,32)/t13-,19-/m1/s1
InChIKeyUHULIDBJJVUGOR-BFUOFWGJSA-N
XLogP2.64
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-11-(1-hydroxybutyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434936
N-(3-chloro-4-fluorophenyl)-11-(3,3-difluoro-1-hydroxypropyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434861
(11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 159644173
N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 164809953
N-(4-fluoro-3-methylphenyl)-13-methyl-11-(methylaminomethyl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146715834
N-(3-chloro-4-fluorophenyl)-11,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670656
(5R,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 153323915
(11R)-11-[(2,2-difluoroethylamino)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435152
N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434976
N-(3-cyano-4-fluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434892
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-piperidin-1-yl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435090
(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

Frequently Asked Questions

What is the IUPAC name of (11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 153499722) is (11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is [C-]#[N+]c1cc(NC(=O)N2CCc3nn4c(c3C2)C(=O)N(C)C[C@@H]([C@H](O)CC)C4)ccc1F.
What is the InChIKey of (11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is UHULIDBJJVUGOR-BFUOFWGJSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-4-19(30)13-10-27(3)21(31)20-15-12-28(8-7-17(15)26-29(20)11-13)22(32)25-14-5-6-16(23)18(9-14)24-2/h5-6,9,13,19,30H,4,7-8,10-12H2,1,3H3,(H,25,32)/t13-,19-/m1/s1.
What are the key properties of (11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 153499722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).