(1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H25F2N5O2 — CID 172664787

IUPAC(1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cnc[nH]2)C1)N1CCCC(F)(F)C1
InChIInChI=1S/C21H25F2N5O2/c22-21(23)4-1-5-27(12-21)19(29)17-2-3-18-15-6-14(9-28(18)20(17)30)8-26(10-15)11-16-7-24-13-25-16/h2-3,7,13-15H,1,4-6,8-12H2,(H,24,25)/t14-,15+/m0/s1
InChIKeyWLWOZJHQXRITCT-LSDHHAIUSA-N
MW417.46 g/mol
LogP2.06
Rot. Bonds3

About (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172664787) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172664787
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name(1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cnc[nH]2)C1)N1CCCC(F)(F)C1
InChIInChI=1S/C21H25F2N5O2/c22-21(23)4-1-5-27(12-21)19(29)17-2-3-18-15-6-14(9-28(18)20(17)30)8-26(10-15)11-16-7-24-13-25-16/h2-3,7,13-15H,1,4-6,8-12H2,(H,24,25)/t14-,15+/m0/s1
InChIKeyWLWOZJHQXRITCT-LSDHHAIUSA-N
XLogP2.06
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172664787) is (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cnc[nH]2)C1)N1CCCC(F)(F)C1.
What is the InChIKey of (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WLWOZJHQXRITCT-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c22-21(23)4-1-5-27(12-21)19(29)17-2-3-18-15-6-14(9-28(18)20(17)30)8-26(10-15)11-16-7-24-13-25-16/h2-3,7,13-15H,1,4-6,8-12H2,(H,24,25)/t14-,15+/m0/s1.
What are the key properties of (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 417.46 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-(1H-imidazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172664787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).