(1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide

C21H19F3N4O3 — CID 151840531

IUPAC(1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide
SMILESN/C(=N\Cc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)[C@@H]1C2
InChIInChI=1S/C21H19F3N4O3/c22-10-4-14(23)12(15(24)5-10)6-26-20(25)13-7-27-8-16-9-1-2-11(3-9)28(16)21(31)17(27)19(30)18(13)29/h4-5,7,9,11,16,30H,1-3,6,8H2,(H2,25,26)/t9-,11+,16+/m1/s1
InChIKeySGOHWOGMEQLHSR-RBIVETJNSA-N
MW432.40 g/mol
LogP1.88
Rot. Bonds3

About (1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide

(1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide (PubChem CID 151840531) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is (1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide.

Molecular Properties

Compound Name(1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide
PubChem CID151840531
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name(1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide
SMILESN/C(=N\Cc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)[C@@H]1C2
InChIInChI=1S/C21H19F3N4O3/c22-10-4-14(23)12(15(24)5-10)6-26-20(25)13-7-27-8-16-9-1-2-11(3-9)28(16)21(31)17(27)19(30)18(13)29/h4-5,7,9,11,16,30H,1-3,6,8H2,(H2,25,26)/t9-,11+,16+/m1/s1
InChIKeySGOHWOGMEQLHSR-RBIVETJNSA-N
XLogP1.88
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide with MolForge

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Related Compounds

(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328202
tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 161257265
(1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90311836
(1R,11S)-14,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 129167043
(1S,11R,12R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90311709
(1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90312359
5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 147617742
5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
CID 123142412
(1S,11S,12R,13R,15S)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
CID 86765125
(1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90328356
(10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide
CID 175763000
(1S,11R,12R,13S)-5-hydroxy-13-methyl-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
CID 129167101

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide?
The IUPAC name of (1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide (CID 151840531) is (1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide.
What is the SMILES notation for (1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide?
The canonical SMILES for (1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide is N/C(=N\Cc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)[C@@H]1C2.
What is the InChIKey of (1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide?
The InChIKey is SGOHWOGMEQLHSR-RBIVETJNSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-10-4-14(23)12(15(24)5-10)6-26-20(25)13-7-27-8-16-9-1-2-11(3-9)28(16)21(31)17(27)19(30)18(13)29/h4-5,7,9,11,16,30H,1-3,6,8H2,(H2,25,26)/t9-,11+,16+/m1/s1.
What are the key properties of (1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide?
(1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide has a molecular weight of 432.40 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12R)-5-hydroxy-3,6-dioxo-N'-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboximidamide is sourced from PubChem (CID 151840531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).