12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one

C24H27F2N3O3 — CID 146045936

IUPAC12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one
SMILESO=C(c1ncc(F)cc1F)N1CCCOc2cccc(c2)CCC2CCCCN2C(=O)C1
InChIInChI=1S/C24H27F2N3O3/c25-18-14-21(26)23(27-15-18)24(31)28-10-4-12-32-20-7-3-5-17(13-20)8-9-19-6-1-2-11-29(19)22(30)16-28/h3,5,7,13-15,19H,1-2,4,6,8-12,16H2
InChIKeyWXSVHPZAHKOVJV-UHFFFAOYSA-N
MW443.49 g/mol
LogP3.60
Rot. Bonds1

About 12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one

12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one (PubChem CID 146045936) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is 12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one.

Molecular Properties

Compound Name12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one
PubChem CID146045936
Molecular FormulaC24H27F2N3O3
Molecular Weight443.49 g/mol
Exact Mass443.20
IUPAC Name12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one
SMILESO=C(c1ncc(F)cc1F)N1CCCOc2cccc(c2)CCC2CCCCN2C(=O)C1
InChIInChI=1S/C24H27F2N3O3/c25-18-14-21(26)23(27-15-18)24(31)28-10-4-12-32-20-7-3-5-17(13-20)8-9-19-6-1-2-11-29(19)22(30)16-28/h3,5,7,13-15,19H,1-2,4,6,8-12,16H2
InChIKeyWXSVHPZAHKOVJV-UHFFFAOYSA-N
XLogP3.60
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one
CID 146043312
3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride
CID 154923333
[1-(4-aminocyclohexyl)triazol-4-yl]-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)methanone;dihydrochloride
CID 154922804
1-cyclohexyl-4-(3-methoxypyridine-2-carbonyl)piperazin-2-one
CID 56918809
(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)-(3,5-difluoro-2-pyridinyl)methanone
CID 126804665
1-cyclohexyl-4-[1-(4-fluorophenyl)pyrazole-4-carbonyl]piperazin-2-one
CID 46964597
9-(3,5-difluoropyridine-2-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97147321
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 95868077
1-cyclohexyl-4-(2-methoxypyrimidine-5-carbonyl)piperazin-2-one
CID 56739229
4-(5-chloro-6-fluoropyridine-3-carbonyl)-1-cyclopropylpiperazin-2-one
CID 136561683
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 125161781
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 118763253

Frequently Asked Questions

What is the IUPAC name of 12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one?
The IUPAC name of 12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one (CID 146045936) is 12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one.
What is the SMILES notation for 12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one?
The canonical SMILES for 12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one is O=C(c1ncc(F)cc1F)N1CCCOc2cccc(c2)CCC2CCCCN2C(=O)C1.
What is the InChIKey of 12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one?
The InChIKey is WXSVHPZAHKOVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O3/c25-18-14-21(26)23(27-15-18)24(31)28-10-4-12-32-20-7-3-5-17(13-20)8-9-19-6-1-2-11-29(19)22(30)16-28/h3,5,7,13-15,19H,1-2,4,6,8-12,16H2.
What are the key properties of 12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one?
12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one has a molecular weight of 443.49 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one is sourced from PubChem (CID 146045936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).