(7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide

C15H13F2N5O2 — CID 22876642

IUPAC(7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide
SMILESN/C(=N\O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c-2ccc(F)c1F
InChIInChI=1S/C15H13F2N5O2/c16-7-3-4-8-10(11(7)17)15(23)21-5-1-2-9(21)13-12(14(18)20-24)19-6-22(8)13/h3-4,6,9,24H,1-2,5H2,(H2,18,20)/t9-/m0/s1
InChIKeyVSBRBZYJDTVYGY-VIFPVBQESA-N
MW333.30 g/mol
LogP1.54
Rot. Bonds1

About (7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide

(7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide (PubChem CID 22876642) has the molecular formula C15H13F2N5O2 and a molecular weight of 333.30 g/mol. Its IUPAC name is (7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide.

Molecular Properties

Compound Name(7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide
PubChem CID22876642
Molecular FormulaC15H13F2N5O2
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name(7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide
SMILESN/C(=N\O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c-2ccc(F)c1F
InChIInChI=1S/C15H13F2N5O2/c16-7-3-4-8-10(11(7)17)15(23)21-5-1-2-9(21)13-12(14(18)20-24)19-6-22(8)13/h3-4,6,9,24H,1-2,5H2,(H2,18,20)/t9-/m0/s1
InChIKeyVSBRBZYJDTVYGY-VIFPVBQESA-N
XLogP1.54
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.54
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide?
The IUPAC name of (7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide (CID 22876642) is (7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide.
What is the SMILES notation for (7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide?
The canonical SMILES for (7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide is N/C(=N\O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c-2ccc(F)c1F.
What is the InChIKey of (7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide?
The InChIKey is VSBRBZYJDTVYGY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13F2N5O2/c16-7-3-4-8-10(11(7)17)15(23)21-5-1-2-9(21)13-12(14(18)20-24)19-6-22(8)13/h3-4,6,9,24H,1-2,5H2,(H2,18,20)/t9-/m0/s1.
What are the key properties of (7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide?
(7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide has a molecular weight of 333.30 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-14,15-difluoro-N'-hydroxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboximidamide is sourced from PubChem (CID 22876642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).