4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene

C18H18FN3O — CID 118682799

IUPAC4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
SMILESFc1cc2cc(c1)-c1cnn3ccc(nc13)CCCCCCO2
InChIInChI=1S/C18H18FN3O/c19-14-9-13-10-16(11-14)23-8-4-2-1-3-5-15-6-7-22-18(21-15)17(13)12-20-22/h6-7,9-12H,1-5,8H2
InChIKeyPDHSBUMAPBPPGU-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.03
Rot. Bonds

About 4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene

4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene (PubChem CID 118682799) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene.

Molecular Properties

Compound Name4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
PubChem CID118682799
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
SMILESFc1cc2cc(c1)-c1cnn3ccc(nc13)CCCCCCO2
InChIInChI=1S/C18H18FN3O/c19-14-9-13-10-16(11-14)23-8-4-2-1-3-5-15-6-7-22-18(21-15)17(13)12-20-22/h6-7,9-12H,1-5,8H2
InChIKeyPDHSBUMAPBPPGU-UHFFFAOYSA-N
XLogP4.03
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene with MolForge

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Related Compounds

(13R)-3-fluoro-14-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene
CID 118975188
(9S)-3-fluoro-17-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 130354018
(9S)-3-fluoro-11,17-dimethyl-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 130354021
(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene
CID 130354044
(9S,12S)-3-fluoro-17-methyl-12-propan-2-yl-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 130354061
(8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene
CID 130354067
(9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
CID 130354069
(9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137014417
(13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene
CID 137014419
(14S)-3-fluoro-7-oxa-10,15,19,20,23-pentazapentacyclo[14.5.2.12,6.110,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene
CID 137014424
(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene
CID 137014428
(9S)-3-fluoro-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 137215005

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene?
The IUPAC name of 4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene (CID 118682799) is 4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene.
What is the SMILES notation for 4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene?
The canonical SMILES for 4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene is Fc1cc2cc(c1)-c1cnn3ccc(nc13)CCCCCCO2.
What is the InChIKey of 4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene?
The InChIKey is PDHSBUMAPBPPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c19-14-9-13-10-16(11-14)23-8-4-2-1-3-5-15-6-7-22-18(21-15)17(13)12-20-22/h6-7,9-12H,1-5,8H2.
What are the key properties of 4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene?
4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene has a molecular weight of 311.36 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-oxa-17,18,21-triazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene is sourced from PubChem (CID 118682799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).