5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione

C22H28FN5O3 — CID 135115279

IUPAC5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione
SMILESO=C1CCCc2cn(nn2)CCOc2ccc(F)cc2C(=O)N2CCCC(CCN1)C2
InChIInChI=1S/C22H28FN5O3/c23-17-6-7-20-19(13-17)22(30)27-10-2-3-16(14-27)8-9-24-21(29)5-1-4-18-15-28(26-25-18)11-12-31-20/h6-7,13,15-16H,1-5,8-12,14H2,(H,24,29)
InChIKeyPUIJIQBNVQJMOP-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.19
Rot. Bonds

About 5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione

5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione (PubChem CID 135115279) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione.

Molecular Properties

Compound Name5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione
PubChem CID135115279
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione
SMILESO=C1CCCc2cn(nn2)CCOc2ccc(F)cc2C(=O)N2CCCC(CCN1)C2
InChIInChI=1S/C22H28FN5O3/c23-17-6-7-20-19(13-17)22(30)27-10-2-3-16(14-27)8-9-24-21(29)5-1-4-18-15-28(26-25-18)11-12-31-20/h6-7,13,15-16H,1-5,8-12,14H2,(H,24,29)
InChIKeyPUIJIQBNVQJMOP-UHFFFAOYSA-N
XLogP2.19
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione with MolForge

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Related Compounds

5-fluoro-9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.1.112,15.03,8]tetracosa-3(8),4,6,13,15(24)-pentaene-2,18-dione
CID 135092641
21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one
CID 135109837
(13R)-8-fluoro-13-(2-methylpropyl)-18-(pyridine-2-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
CID 131896737
6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione
CID 135115148
(13R)-18-(1-ethyl-2-oxopyridine-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
CID 131947557
(13R)-8-fluoro-13-(2-methylpropyl)-18-(quinoxaline-2-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
CID 131949154
6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione
CID 135118423
(13R)-18-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
CID 131938500
(13R)-18-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
CID 131947850
5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one
CID 135117389
3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide
CID 154566194
(1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one
CID 135105904

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione?
The IUPAC name of 5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione (CID 135115279) is 5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione.
What is the SMILES notation for 5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione?
The canonical SMILES for 5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione is O=C1CCCc2cn(nn2)CCOc2ccc(F)cc2C(=O)N2CCCC(CCN1)C2.
What is the InChIKey of 5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione?
The InChIKey is PUIJIQBNVQJMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3/c23-17-6-7-20-19(13-17)22(30)27-10-2-3-16(14-27)8-9-24-21(29)5-1-4-18-15-28(26-25-18)11-12-31-20/h6-7,13,15-16H,1-5,8-12,14H2,(H,24,29).
What are the key properties of 5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione?
5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione has a molecular weight of 429.50 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione is sourced from PubChem (CID 135115279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).