(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

C20H21FN6O3 — CID 153499720

IUPAC(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
SMILES[C-]#[N+]c1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(C)[C@H](CO)C4)C[C@H]2C)ccc1F
InChIInChI=1S/C20H21FN6O3/c1-11-6-16-14(18-19(29)25(3)13(10-28)8-27(18)24-16)9-26(11)20(30)23-12-4-5-15(21)17(7-12)22-2/h4-5,7,11,13,28H,6,8-10H2,1,3H3,(H,23,30)/t11-,13+/m1/s1
InChIKeyQMLRDFZVICKXCV-YPMHNXCESA-N
MW412.43 g/mol
LogP2.00
Rot. Bonds2

About (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

(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 (PubChem CID 153499720) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153499720
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name(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
SMILES[C-]#[N+]c1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(C)[C@H](CO)C4)C[C@H]2C)ccc1F
InChIInChI=1S/C20H21FN6O3/c1-11-6-16-14(18-19(29)25(3)13(10-28)8-27(18)24-16)9-26(11)20(30)23-12-4-5-15(21)17(7-12)22-2/h4-5,7,11,13,28H,6,8-10H2,1,3H3,(H,23,30)/t11-,13+/m1/s1
InChIKeyQMLRDFZVICKXCV-YPMHNXCESA-N
XLogP2.00
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.00
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-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide
CID 145435003
(5R)-N-(3-cyano-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146625442
(5R,11R)-N-(3-chloro-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 145434725
(5R,11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-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 145434739
N-[4-fluoro-3-(trifluoromethyl)phenyl]-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 145434830
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
(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
(5R,11S)-N-(3-chloro-4-fluorophenyl)-13-(2,2-difluoroethyl)-11-(hydroxymethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670734
(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
(5R,11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(methanesulfonamidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657471
(5R,11S)-N-(4-fluoro-3-methylphenyl)-11-[(1R)-1-hydroxyprop-2-enyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 161070757
(5R)-N-(3-cyano-4-fluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657502

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]c1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(C)[C@H](CO)C4)C[C@H]2C)ccc1F.
What is the InChIKey of (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?
The InChIKey is QMLRDFZVICKXCV-YPMHNXCESA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-11-6-16-14(18-19(29)25(3)13(10-28)8-27(18)24-16)9-26(11)20(30)23-12-4-5-15(21)17(7-12)22-2/h4-5,7,11,13,28H,6,8-10H2,1,3H3,(H,23,30)/t11-,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 412.43 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153499720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).