(9S)-3-fluoro-5-methyl-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene

C20H23FN6 — CID 137014416

IUPAC(9S)-3-fluoro-5-methyl-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
SMILESCc1cc(F)c2cc1NC[C@@H]1CCCN1CCNc1ccn3ncc-2c3n1
InChIInChI=1S/C20H23FN6/c1-13-9-17(21)15-10-18(13)23-11-14-3-2-6-26(14)8-5-22-19-4-7-27-20(25-19)16(15)12-24-27/h4,7,9-10,12,14,23H,2-3,5-6,8,11H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyRJHJHVLIHIPFKF-AWEZNQCLSA-N
MW366.44 g/mol
LogP3.15
Rot. Bonds

About (9S)-3-fluoro-5-methyl-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene

(9S)-3-fluoro-5-methyl-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene (PubChem CID 137014416) has the molecular formula C20H23FN6 and a molecular weight of 366.44 g/mol. Its IUPAC name is (9S)-3-fluoro-5-methyl-7,13,16,20,21,24-hexazapentacyclo[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-5-methyl-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
PubChem CID137014416
Molecular FormulaC20H23FN6
Molecular Weight366.44 g/mol
Exact Mass366.20
IUPAC Name(9S)-3-fluoro-5-methyl-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
SMILESCc1cc(F)c2cc1NC[C@@H]1CCCN1CCNc1ccn3ncc-2c3n1
InChIInChI=1S/C20H23FN6/c1-13-9-17(21)15-10-18(13)23-11-14-3-2-6-26(14)8-5-22-19-4-7-27-20(25-19)16(15)12-24-27/h4,7,9-10,12,14,23H,2-3,5-6,8,11H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyRJHJHVLIHIPFKF-AWEZNQCLSA-N
XLogP3.15
TPSA57.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S)-3-fluoro-5-methyl-7,13,16,20,21,24-hexazapentacyclo[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-5-methyl-7,13,16,20,21,24-hexazapentacyclo[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-5-methyl-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene (CID 137014416) is (9S)-3-fluoro-5-methyl-7,13,16,20,21,24-hexazapentacyclo[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-5-methyl-7,13,16,20,21,24-hexazapentacyclo[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-5-methyl-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene is Cc1cc(F)c2cc1NC[C@@H]1CCCN1CCNc1ccn3ncc-2c3n1.
What is the InChIKey of (9S)-3-fluoro-5-methyl-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The InChIKey is RJHJHVLIHIPFKF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23FN6/c1-13-9-17(21)15-10-18(13)23-11-14-3-2-6-26(14)8-5-22-19-4-7-27-20(25-19)16(15)12-24-27/h4,7,9-10,12,14,23H,2-3,5-6,8,11H2,1H3,(H,22,25)/t14-/m0/s1.
What are the key properties of (9S)-3-fluoro-5-methyl-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
(9S)-3-fluoro-5-methyl-7,13,16,20,21,24-hexazapentacyclo[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 366.44 g/mol, XLogP of 3.15, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-fluoro-5-methyl-7,13,16,20,21,24-hexazapentacyclo[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 137014416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).