9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione

C19H17FN6O3 — CID 142338953

IUPAC9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione
SMILESO=C1NCCCCc2cc(F)cc(n2)C2COC(=O)N2c2ccn3ncc1c3n2
InChIInChI=1S/C19H17FN6O3/c20-11-7-12-3-1-2-5-21-18(27)13-9-22-25-6-4-16(24-17(13)25)26-15(10-29-19(26)28)14(8-11)23-12/h4,6-9,15H,1-3,5,10H2,(H,21,27)
InChIKeyVYZNDNJHSIXOPD-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.03
Rot. Bonds

About 9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione

9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione (PubChem CID 142338953) has the molecular formula C19H17FN6O3 and a molecular weight of 396.38 g/mol. Its IUPAC name is 9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione.

Molecular Properties

Compound Name9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione
PubChem CID142338953
Molecular FormulaC19H17FN6O3
Molecular Weight396.38 g/mol
Exact Mass396.13
IUPAC Name9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione
SMILESO=C1NCCCCc2cc(F)cc(n2)C2COC(=O)N2c2ccn3ncc1c3n2
InChIInChI=1S/C19H17FN6O3/c20-11-7-12-3-1-2-5-21-18(27)13-9-22-25-6-4-16(24-17(13)25)26-15(10-29-19(26)28)14(8-11)23-12/h4,6-9,15H,1-3,5,10H2,(H,21,27)
InChIKeyVYZNDNJHSIXOPD-UHFFFAOYSA-N
XLogP2.03
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione with MolForge

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Related Compounds

4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione
CID 142338970
(6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione
CID 154592186
9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one
CID 134468698
4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
CID 67034785
(4S)-3-(3-acetylpyrazolo[1,5-a]pyrimidin-5-yl)-4-[4-fluoro-6-(3-methylbutyl)-2-pyridinyl]-1,3-oxazolidin-2-one;ethane
CID 142510716
5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one
CID 129067909
4-(2,4-difluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67034288
(4S)-4-cyclopentyl-3-[3-[4-(1,2-dihydrotriazol-3-yl)-3-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67035358
4-phenyl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67035250
6-fluoro-10-oxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 118265756
3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-4-(4-chlorophenyl)-1,3-oxazolidin-2-one
CID 67034416
2-fluoro-4-[5-[4-(5-fluoro-6-methyl-2-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N'-methanimidoylbenzenecarboximidamide
CID 123433545

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione?
The IUPAC name of 9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione (CID 142338953) is 9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione.
What is the SMILES notation for 9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione?
The canonical SMILES for 9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione is O=C1NCCCCc2cc(F)cc(n2)C2COC(=O)N2c2ccn3ncc1c3n2.
What is the InChIKey of 9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione?
The InChIKey is VYZNDNJHSIXOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O3/c20-11-7-12-3-1-2-5-21-18(27)13-9-22-25-6-4-16(24-17(13)25)26-15(10-29-19(26)28)14(8-11)23-12/h4,6-9,15H,1-3,5,10H2,(H,21,27).
What are the key properties of 9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione?
9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione has a molecular weight of 396.38 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione is sourced from PubChem (CID 142338953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).