(6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

C16H16F2N4O — CID 118686313

IUPAC(6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(NCc2cccc(F)c2F)cc2n1C[C@@H]1CCCN21
InChIInChI=1S/C16H16F2N4O/c17-12-5-1-3-10(15(12)18)8-19-13-7-14-21-6-2-4-11(21)9-22(14)16(23)20-13/h1,3,5,7,11H,2,4,6,8-9H2,(H,19,20,23)/t11-/m0/s1
InChIKeyWERICSXOMGIMBN-NSHDSACASA-N
MW318.33 g/mol
LogP2.12
Rot. Bonds3

About (6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

(6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 118686313) has the molecular formula C16H16F2N4O and a molecular weight of 318.33 g/mol. Its IUPAC name is (6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name(6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID118686313
Molecular FormulaC16H16F2N4O
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name(6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(NCc2cccc(F)c2F)cc2n1C[C@@H]1CCCN21
InChIInChI=1S/C16H16F2N4O/c17-12-5-1-3-10(15(12)18)8-19-13-7-14-21-6-2-4-11(21)9-22(14)16(23)20-13/h1,3,5,7,11H,2,4,6,8-9H2,(H,19,20,23)/t11-/m0/s1
InChIKeyWERICSXOMGIMBN-NSHDSACASA-N
XLogP2.12
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of (6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 118686313) is (6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for (6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for (6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is O=c1nc(NCc2cccc(F)c2F)cc2n1C[C@@H]1CCCN21.
What is the InChIKey of (6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is WERICSXOMGIMBN-NSHDSACASA-N. The full InChI is InChI=1S/C16H16F2N4O/c17-12-5-1-3-10(15(12)18)8-19-13-7-14-21-6-2-4-11(21)9-22(14)16(23)20-13/h1,3,5,7,11H,2,4,6,8-9H2,(H,19,20,23)/t11-/m0/s1.
What are the key properties of (6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
(6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 318.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 118686313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).