(8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one

C23H23FN6O3 — CID 142411858

IUPAC(8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C\CCOc2cc(F)c(N3CCOCC3)cc21
InChIInChI=1S/C23H23FN6O3/c24-17-14-20-16(13-19(17)29-8-11-32-12-9-29)23(31)27-21-6-4-5-18(26-21)22-28-25-15-30(22)7-2-1-3-10-33-20/h1-2,4-6,13-15H,3,7-12H2,(H,26,27,31)/b2-1-
InChIKeyVEEFNOOQSFPSKP-UPHRSURJSA-N
MW450.47 g/mol
LogP2.91
Rot. Bonds1

About (8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one

(8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one (PubChem CID 142411858) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is (8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one.

Molecular Properties

Compound Name(8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one
PubChem CID142411858
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name(8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C\CCOc2cc(F)c(N3CCOCC3)cc21
InChIInChI=1S/C23H23FN6O3/c24-17-14-20-16(13-19(17)29-8-11-32-12-9-29)23(31)27-21-6-4-5-18(26-21)22-28-25-15-30(22)7-2-1-3-10-33-20/h1-2,4-6,13-15H,3,7-12H2,(H,26,27,31)/b2-1-
InChIKeyVEEFNOOQSFPSKP-UPHRSURJSA-N
XLogP2.91
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?
The IUPAC name of (8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one (CID 142411858) is (8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one.
What is the SMILES notation for (8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?
The canonical SMILES for (8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one is O=C1Nc2cccc(n2)-c2nncn2C/C=C\CCOc2cc(F)c(N3CCOCC3)cc21.
What is the InChIKey of (8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?
The InChIKey is VEEFNOOQSFPSKP-UPHRSURJSA-N. The full InChI is InChI=1S/C23H23FN6O3/c24-17-14-20-16(13-19(17)29-8-11-32-12-9-29)23(31)27-21-6-4-5-18(26-21)22-28-25-15-30(22)7-2-1-3-10-33-20/h1-2,4-6,13-15H,3,7-12H2,(H,26,27,31)/b2-1-.
What are the key properties of (8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one?
(8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one has a molecular weight of 450.47 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-15-fluoro-16-morpholin-4-yl-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one is sourced from PubChem (CID 142411858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).