(7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

C23H25FN6O3 — CID 142411822

IUPAC(7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESC[C@H]1CCCOc2cc(F)c(N3CCOCC3)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C23H25FN6O3/c1-15-4-3-9-33-20-13-17(24)19(29-7-10-32-11-8-29)12-16(20)23(31)27-21-6-2-5-18(26-21)22-28-25-14-30(15)22/h2,5-6,12-15H,3-4,7-11H2,1H3,(H,26,27,31)/t15-/m0/s1
InChIKeyUKQABKAHMQVERS-HNNXBMFYSA-N
MW452.49 g/mol
LogP3.30
Rot. Bonds1

About (7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

(7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (PubChem CID 142411822) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is (7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.

Molecular Properties

Compound Name(7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
PubChem CID142411822
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name(7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESC[C@H]1CCCOc2cc(F)c(N3CCOCC3)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C23H25FN6O3/c1-15-4-3-9-33-20-13-17(24)19(29-7-10-32-11-8-29)12-16(20)23(31)27-21-6-2-5-18(26-21)22-28-25-14-30(15)22/h2,5-6,12-15H,3-4,7-11H2,1H3,(H,26,27,31)/t15-/m0/s1
InChIKeyUKQABKAHMQVERS-HNNXBMFYSA-N
XLogP3.30
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The IUPAC name of (7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (CID 142411822) is (7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.
What is the SMILES notation for (7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The canonical SMILES for (7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is C[C@H]1CCCOc2cc(F)c(N3CCOCC3)cc2C(=O)Nc2cccc(n2)-c2nncn21.
What is the InChIKey of (7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The InChIKey is UKQABKAHMQVERS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-15-4-3-9-33-20-13-17(24)19(29-7-10-32-11-8-29)12-16(20)23(31)27-21-6-2-5-18(26-21)22-28-25-14-30(15)22/h2,5-6,12-15H,3-4,7-11H2,1H3,(H,26,27,31)/t15-/m0/s1.
What are the key properties of (7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
(7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one has a molecular weight of 452.49 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-14-fluoro-7-methyl-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is sourced from PubChem (CID 142411822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).