(9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene

C19H20FN5O — CID 137014427

IUPAC(9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CO2
InChIInChI=1S/C19H20FN5O/c20-17-4-3-14-10-15(17)16-11-22-25-8-5-18(23-19(16)25)21-6-9-24-7-1-2-13(24)12-26-14/h3-5,8,10-11,13H,1-2,6-7,9,12H2,(H,21,23)/t13-/m0/s1
InChIKeyXXVDQXYMMXUIJH-ZDUSSCGKSA-N
MW353.40 g/mol
LogP2.80
Rot. Bonds

About (9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene

(9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene (PubChem CID 137014427) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is (9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene.

Molecular Properties

Compound Name(9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
PubChem CID137014427
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name(9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CO2
InChIInChI=1S/C19H20FN5O/c20-17-4-3-14-10-15(17)16-11-22-25-8-5-18(23-19(16)25)21-6-9-24-7-1-2-13(24)12-26-14/h3-5,8,10-11,13H,1-2,6-7,9,12H2,(H,21,23)/t13-/m0/s1
InChIKeyXXVDQXYMMXUIJH-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 (9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The IUPAC name of (9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene (CID 137014427) is (9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene.
What is the SMILES notation for (9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The canonical SMILES for (9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene is Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CO2.
What is the InChIKey of (9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The InChIKey is XXVDQXYMMXUIJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20FN5O/c20-17-4-3-14-10-15(17)16-11-22-25-8-5-18(23-19(16)25)21-6-9-24-7-1-2-13(24)12-26-14/h3-5,8,10-11,13H,1-2,6-7,9,12H2,(H,21,23)/t13-/m0/s1.
What are the key properties of (9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
(9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-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 (9S)-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene is sourced from PubChem (CID 137014427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).