(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

C19H20FN5O — CID 137014424

IUPAC(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
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)N[C@H]1CCCN(CCO2)C1
InChIInChI=1S/C19H20FN5O/c20-17-4-3-14-10-15(17)16-11-21-25-7-5-18(23-19(16)25)22-13-2-1-6-24(12-13)8-9-26-14/h3-5,7,10-11,13H,1-2,6,8-9,12H2,(H,22,23)/t13-/m0/s1
InChIKeyDCJOWDFAVRPGOG-ZDUSSCGKSA-N
MW353.40 g/mol
LogP2.80
Rot. Bonds

About (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

(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 (PubChem CID 137014424) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137014424
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name(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
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)N[C@H]1CCCN(CCO2)C1
InChIInChI=1S/C19H20FN5O/c20-17-4-3-14-10-15(17)16-11-21-25-7-5-18(23-19(16)25)22-13-2-1-6-24(12-13)8-9-26-14/h3-5,7,10-11,13H,1-2,6,8-9,12H2,(H,22,23)/t13-/m0/s1
InChIKeyDCJOWDFAVRPGOG-ZDUSSCGKSA-N
XLogP2.80
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Fc1ccc2cc1-c1cnn3ccc(nc13)N[C@H]1CCCN(CCO2)C1.
What is the InChIKey of (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?
The InChIKey is DCJOWDFAVRPGOG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20FN5O/c20-17-4-3-14-10-15(17)16-11-21-25-7-5-18(23-19(16)25)22-13-2-1-6-24(12-13)8-9-26-14/h3-5,7,10-11,13H,1-2,6,8-9,12H2,(H,22,23)/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 353.40 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137014424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).