(12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one

C24H21FN6O2S — CID 163292437

IUPAC(12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3C/C=C/CNc1nc3c-2ccnc3s1
InChIInChI=1S/C24H21FN6O2S/c1-33-21-14(25)6-4-7-15(21)29-20-16-17-12(11-28-22(16)32)5-2-3-9-27-24-31-19-13(18(20)30-17)8-10-26-23(19)34-24/h2-4,6-8,10,12,29-30H,5,9,11H2,1H3,(H,27,31)(H,28,32)/b3-2+
InChIKeyZAGGNIUYIMJSPL-NSCUHMNNSA-N
MW476.54 g/mol
LogP4.78
Rot. Bonds3

About (12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one

(12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one (PubChem CID 163292437) has the molecular formula C24H21FN6O2S and a molecular weight of 476.54 g/mol. Its IUPAC name is (12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one.

Molecular Properties

Compound Name(12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one
PubChem CID163292437
Molecular FormulaC24H21FN6O2S
Molecular Weight476.54 g/mol
Exact Mass476.14
IUPAC Name(12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3C/C=C/CNc1nc3c-2ccnc3s1
InChIInChI=1S/C24H21FN6O2S/c1-33-21-14(25)6-4-7-15(21)29-20-16-17-12(11-28-22(16)32)5-2-3-9-27-24-31-19-13(18(20)30-17)8-10-26-23(19)34-24/h2-4,6-8,10,12,29-30H,5,9,11H2,1H3,(H,27,31)(H,28,32)/b3-2+
InChIKeyZAGGNIUYIMJSPL-NSCUHMNNSA-N
XLogP4.78
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one?
The IUPAC name of (12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one (CID 163292437) is (12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one.
What is the SMILES notation for (12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one?
The canonical SMILES for (12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3C/C=C/CNc1nc3c-2ccnc3s1.
What is the InChIKey of (12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one?
The InChIKey is ZAGGNIUYIMJSPL-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H21FN6O2S/c1-33-21-14(25)6-4-7-15(21)29-20-16-17-12(11-28-22(16)32)5-2-3-9-27-24-31-19-13(18(20)30-17)8-10-26-23(19)34-24/h2-4,6-8,10,12,29-30H,5,9,11H2,1H3,(H,27,31)(H,28,32)/b3-2+.
What are the key properties of (12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one?
(12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one has a molecular weight of 476.54 g/mol, XLogP of 4.78, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one is sourced from PubChem (CID 163292437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).