(9S)-3-fluoro-16-methyl-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

C20H22FN5O — CID 118975160

IUPAC(9S)-3-fluoro-16-methyl-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
SMILESCN1CCN2CCC[C@H]2COc2ccc(F)c(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C20H22FN5O/c1-24-9-10-25-7-2-3-14(25)13-27-15-4-5-18(21)16(11-15)17-12-22-26-8-6-19(24)23-20(17)26/h4-6,8,11-12,14H,2-3,7,9-10,13H2,1H3/t14-/m0/s1
InChIKeyUBRDJLHDNKYXNF-AWEZNQCLSA-N
MW367.43 g/mol
LogP2.83
Rot. Bonds

About (9S)-3-fluoro-16-methyl-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-16-methyl-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 118975160) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is (9S)-3-fluoro-16-methyl-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-16-methyl-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 CID118975160
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name(9S)-3-fluoro-16-methyl-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
SMILESCN1CCN2CCC[C@H]2COc2ccc(F)c(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C20H22FN5O/c1-24-9-10-25-7-2-3-14(25)13-27-15-4-5-18(21)16(11-15)17-12-22-26-8-6-19(24)23-20(17)26/h4-6,8,11-12,14H,2-3,7,9-10,13H2,1H3/t14-/m0/s1
InChIKeyUBRDJLHDNKYXNF-AWEZNQCLSA-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 (9S)-3-fluoro-16-methyl-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

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Frequently Asked Questions

What is the IUPAC name of (9S)-3-fluoro-16-methyl-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-16-methyl-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 118975160) is (9S)-3-fluoro-16-methyl-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-16-methyl-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-16-methyl-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 CN1CCN2CCC[C@H]2COc2ccc(F)c(c2)-c2cnn3ccc1nc23.
What is the InChIKey of (9S)-3-fluoro-16-methyl-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 UBRDJLHDNKYXNF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-24-9-10-25-7-2-3-14(25)13-27-15-4-5-18(21)16(11-15)17-12-22-26-8-6-19(24)23-20(17)26/h4-6,8,11-12,14H,2-3,7,9-10,13H2,1H3/t14-/m0/s1.
What are the key properties of (9S)-3-fluoro-16-methyl-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-16-methyl-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 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 (9S)-3-fluoro-16-methyl-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 118975160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).