(9S)-3-fluoro-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

C19H21FN6 — CID 137014420

IUPAC(9S)-3-fluoro-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
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CN2
InChIInChI=1S/C19H21FN6/c20-17-4-3-13-10-15(17)16-12-23-26-8-5-18(24-19(16)26)21-6-9-25-7-1-2-14(25)11-22-13/h3-5,8,10,12,14,22H,1-2,6-7,9,11H2,(H,21,24)/t14-/m0/s1
InChIKeyRIHFAEDNUBECRD-AWEZNQCLSA-N
MW352.42 g/mol
LogP2.84
Rot. Bonds

About (9S)-3-fluoro-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-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 137014420) has the molecular formula C19H21FN6 and a molecular weight of 352.42 g/mol. Its IUPAC name is (9S)-3-fluoro-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-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 CID137014420
Molecular FormulaC19H21FN6
Molecular Weight352.42 g/mol
Exact Mass352.18
IUPAC Name(9S)-3-fluoro-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
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CN2
InChIInChI=1S/C19H21FN6/c20-17-4-3-13-10-15(17)16-12-23-26-8-5-18(24-19(16)26)21-6-9-25-7-1-2-14(25)11-22-13/h3-5,8,10,12,14,22H,1-2,6-7,9,11H2,(H,21,24)/t14-/m0/s1
InChIKeyRIHFAEDNUBECRD-AWEZNQCLSA-N
XLogP2.84
TPSA57.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S)-3-fluoro-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

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Frequently Asked Questions

What is the IUPAC name of (9S)-3-fluoro-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-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 137014420) is (9S)-3-fluoro-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-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-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 Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CN2.
What is the InChIKey of (9S)-3-fluoro-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 RIHFAEDNUBECRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21FN6/c20-17-4-3-13-10-15(17)16-12-23-26-8-5-18(24-19(16)26)21-6-9-25-7-1-2-14(25)11-22-13/h3-5,8,10,12,14,22H,1-2,6-7,9,11H2,(H,21,24)/t14-/m0/s1.
What are the key properties of (9S)-3-fluoro-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-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 352.42 g/mol, XLogP of 2.84, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-fluoro-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 137014420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).