3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene

C20H22FN5O — CID 130354037

IUPAC3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene
SMILESCN1CCN2CCC(CC2)Oc2ccc(F)c(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C20H22FN5O/c1-24-10-11-25-7-4-14(5-8-25)27-15-2-3-18(21)16(12-15)17-13-22-26-9-6-19(24)23-20(17)26/h2-3,6,9,12-14H,4-5,7-8,10-11H2,1H3
InChIKeyKPSNTPOSNBXDGI-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.83
Rot. Bonds

About 3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene

3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene (PubChem CID 130354037) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene.

Molecular Properties

Compound Name3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene
PubChem CID130354037
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene
SMILESCN1CCN2CCC(CC2)Oc2ccc(F)c(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C20H22FN5O/c1-24-10-11-25-7-4-14(5-8-25)27-15-2-3-18(21)16(12-15)17-13-22-26-9-6-19(24)23-20(17)26/h2-3,6,9,12-14H,4-5,7-8,10-11H2,1H3
InChIKeyKPSNTPOSNBXDGI-UHFFFAOYSA-N
XLogP2.83
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene?
The IUPAC name of 3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene (CID 130354037) is 3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene.
What is the SMILES notation for 3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene?
The canonical SMILES for 3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene is CN1CCN2CCC(CC2)Oc2ccc(F)c(c2)-c2cnn3ccc1nc23.
What is the InChIKey of 3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene?
The InChIKey is KPSNTPOSNBXDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-24-10-11-25-7-4-14(5-8-25)27-15-2-3-18(21)16(12-15)17-13-22-26-9-6-19(24)23-20(17)26/h2-3,6,9,12-14H,4-5,7-8,10-11H2,1H3.
What are the key properties of 3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene?
3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene has a molecular weight of 367.43 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene is sourced from PubChem (CID 130354037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).