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

C21H23F2N5O2 — CID 172664515

IUPAC(1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-pyrimidin-2-yl-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(c2ncccn2)C1)N1CCCC(F)(F)C1
InChIInChI=1S/C21H23F2N5O2/c22-21(23)5-1-8-26(13-21)18(29)16-3-4-17-15-9-14(11-28(17)19(16)30)10-27(12-15)20-24-6-2-7-25-20/h2-4,6-7,14-15H,1,5,8-13H2/t14-,15+/m0/s1
InChIKeyJZRGAAWJAHTBOE-LSDHHAIUSA-N
MW415.44 g/mol
LogP2.13
Rot. Bonds2

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

(1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172664515) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-pyrimidin-2-yl-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-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172664515
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name(1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-pyrimidin-2-yl-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(c2ncccn2)C1)N1CCCC(F)(F)C1
InChIInChI=1S/C21H23F2N5O2/c22-21(23)5-1-8-26(13-21)18(29)16-3-4-17-15-9-14(11-28(17)19(16)30)10-27(12-15)20-24-6-2-7-25-20/h2-4,6-7,14-15H,1,5,8-13H2/t14-,15+/m0/s1
InChIKeyJZRGAAWJAHTBOE-LSDHHAIUSA-N
XLogP2.13
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 56916957
11-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 76440138
(1R,8S,9S)-11-(5-fluoro-2-pyrimidinyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 164688038
2,2-difluoro-N-methyl-2-(1-methyl-6-oxo-3-pyridinyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 167954025
(1R,8R,9S)-8-[(dimethylamino)methyl]-11-[4-(trifluoromethyl)-2-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 168468226
(1R,9S)-11-(5-fluoro-2-pyrimidinyl)-5-(1-methyl-1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172421910
(1R,9S)-11-(5-fluoro-2-pyrimidinyl)-5-(1-piperidinylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172427330
(1R,9S)-5-(1-pyrrolidinylmethyl)-11-[4-(trifluoromethyl)-2-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172428582
(1R,9S)-11-(5-ethyl-2-pyrimidinyl)-5-{[(3R)-3-fluoro-1-pyrrolidinyl]carbonyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172655860
(1R,9S)-11-(4-amino-2-pyrimidinyl)-5-[(4-fluoro-1-piperidinyl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172657016
(1R,9S)-6-oxo-11-(2-pyrimidinylcarbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-5-carboxamide
CID 172657122
(1R,9S)-5-(1-methyl-1H-imidazol-2-yl)-11-[2-(trifluoromethyl)-4-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172663068

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-pyrimidin-2-yl-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-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172664515) is (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-pyrimidin-2-yl-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-pyrimidin-2-yl-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-pyrimidin-2-yl-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(c2ncccn2)C1)N1CCCC(F)(F)C1.
What is the InChIKey of (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is JZRGAAWJAHTBOE-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c22-21(23)5-1-8-26(13-21)18(29)16-3-4-17-15-9-14(11-28(17)19(16)30)10-27(12-15)20-24-6-2-7-25-20/h2-4,6-7,14-15H,1,5,8-13H2/t14-,15+/m0/s1.
What are the key properties of (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 415.44 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(3,3-difluoropiperidine-1-carbonyl)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172664515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).