7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C28H26FN5O4 — CID 172516203

IUPAC7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C1OCC2CN(c3ccc4cc3OCCCOCc3cccc(F)c3-c3cc5c-4n[nH]c5cn3)CCN12
InChIInChI=1S/C28H26FN5O4/c29-21-4-1-3-18-15-36-9-2-10-37-25-11-17(27-20-12-22(26(18)21)30-13-23(20)31-32-27)5-6-24(25)33-7-8-34-19(14-33)16-38-28(34)35/h1,3-6,11-13,19H,2,7-10,14-16H2,(H,31,32)
InChIKeyHWPCYDOTEIFUEO-UHFFFAOYSA-N
MW515.55 g/mol
LogP4.37
Rot. Bonds1

About 7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 172516203) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is 7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID172516203
Molecular FormulaC28H26FN5O4
Molecular Weight515.55 g/mol
Exact Mass515.20
IUPAC Name7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C1OCC2CN(c3ccc4cc3OCCCOCc3cccc(F)c3-c3cc5c-4n[nH]c5cn3)CCN12
InChIInChI=1S/C28H26FN5O4/c29-21-4-1-3-18-15-36-9-2-10-37-25-11-17(27-20-12-22(26(18)21)30-13-23(20)31-32-27)5-6-24(25)33-7-8-34-19(14-33)16-38-28(34)35/h1,3-6,11-13,19H,2,7-10,14-16H2,(H,31,32)
InChIKeyHWPCYDOTEIFUEO-UHFFFAOYSA-N
XLogP4.37
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one with MolForge

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Related Compounds

17-fluoro-5-(4-methylpiperazin-1-yl)-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516088
17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516074
17-fluoro-5-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516177
15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene
CID 172516111
16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene
CID 172516165
18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene
CID 172516178
17-fluoro-8-methyl-5-(4-methylpiperazin-1-yl)-12-oxa-8,20,23,24-tetrazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516174
2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane
CID 172516196
[3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone
CID 166810171
14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene
CID 172516192
5-(3-fluoro-2-pyridinyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile
CID 166809799
5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine
CID 134327883

Frequently Asked Questions

What is the IUPAC name of 7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 172516203) is 7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is O=C1OCC2CN(c3ccc4cc3OCCCOCc3cccc(F)c3-c3cc5c-4n[nH]c5cn3)CCN12.
What is the InChIKey of 7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is HWPCYDOTEIFUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4/c29-21-4-1-3-18-15-36-9-2-10-37-25-11-17(27-20-12-22(26(18)21)30-13-23(20)31-32-27)5-6-24(25)33-7-8-34-19(14-33)16-38-28(34)35/h1,3-6,11-13,19H,2,7-10,14-16H2,(H,31,32).
What are the key properties of 7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 515.55 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 172516203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).