3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene

C19H22FN5O — CID 137210898

IUPAC3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCNCCCCCO2
InChIInChI=1S/C19H22FN5O/c20-17-5-4-14-12-15(17)16-13-23-25-10-6-18(24-19(16)25)22-9-8-21-7-2-1-3-11-26-14/h4-6,10,12-13,21H,1-3,7-9,11H2,(H,22,24)
InChIKeyXCFHKRALDNHQBX-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.10
Rot. Bonds

About 3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene

3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene (PubChem CID 137210898) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene.

Molecular Properties

Compound Name3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
PubChem CID137210898
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCNCCCCCO2
InChIInChI=1S/C19H22FN5O/c20-17-5-4-14-12-15(17)16-13-23-25-10-6-18(24-19(16)25)22-9-8-21-7-2-1-3-11-26-14/h4-6,10,12-13,21H,1-3,7-9,11H2,(H,22,24)
InChIKeyXCFHKRALDNHQBX-UHFFFAOYSA-N
XLogP3.10
TPSA63.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene with MolForge

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Related Compounds

3-fluoro-7-oxa-9,12,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene
CID 137210892
(9S)-3-fluoro-7,11-dioxa-14,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137215029
7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
CID 137006950
(9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
CID 137215033
4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
CID 136644706
(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137215026
7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one
CID 159906571
3-fluoro-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 145044035
7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 136506212
2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile
CID 136644755
(9S)-3-methyl-7-oxa-14,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137214967
(9R,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
CID 137215000

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The IUPAC name of 3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene (CID 137210898) is 3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene.
What is the SMILES notation for 3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The canonical SMILES for 3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene is Fc1ccc2cc1-c1cnn3ccc(nc13)NCCNCCCCCO2.
What is the InChIKey of 3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The InChIKey is XCFHKRALDNHQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O/c20-17-5-4-14-12-15(17)16-13-23-25-10-6-18(24-19(16)25)22-9-8-21-7-2-1-3-11-26-14/h4-6,10,12-13,21H,1-3,7-9,11H2,(H,22,24).
What are the key properties of 3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene has a molecular weight of 355.42 g/mol, XLogP of 3.10, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene is sourced from PubChem (CID 137210898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).