(7S)-14-fluoro-7-methyl-15-(4-methylimidazol-1-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

C23H22FN7O2 — CID 142411893

IUPAC(7S)-14-fluoro-7-methyl-15-(4-methylimidazol-1-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
SMILESCc1cn(-c2cc3c(cc2F)OCCC[C@H](C)n2cnnc2-c2cccc(n2)NC3=O)cn1
InChIInChI=1S/C23H22FN7O2/c1-14-11-30(12-25-14)19-9-16-20(10-17(19)24)33-8-4-5-15(2)31-13-26-29-22(31)18-6-3-7-21(27-18)28-23(16)32/h3,6-7,9-13,15H,4-5,8H2,1-2H3,(H,27,28,32)/t15-/m0/s1
InChIKeyHNQDXRJXCAIDRO-HNNXBMFYSA-N
MW447.47 g/mol
LogP3.96
Rot. Bonds1

About (7S)-14-fluoro-7-methyl-15-(4-methylimidazol-1-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-(4-methylimidazol-1-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 142411893) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is (7S)-14-fluoro-7-methyl-15-(4-methylimidazol-1-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-(4-methylimidazol-1-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 CID142411893
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name(7S)-14-fluoro-7-methyl-15-(4-methylimidazol-1-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
SMILESCc1cn(-c2cc3c(cc2F)OCCC[C@H](C)n2cnnc2-c2cccc(n2)NC3=O)cn1
InChIInChI=1S/C23H22FN7O2/c1-14-11-30(12-25-14)19-9-16-20(10-17(19)24)33-8-4-5-15(2)31-13-26-29-22(31)18-6-3-7-21(27-18)28-23(16)32/h3,6-7,9-13,15H,4-5,8H2,1-2H3,(H,27,28,32)/t15-/m0/s1
InChIKeyHNQDXRJXCAIDRO-HNNXBMFYSA-N
XLogP3.96
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-14-fluoro-7-methyl-15-(4-methylimidazol-1-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-(4-methylimidazol-1-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-(4-methylimidazol-1-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 142411893) is (7S)-14-fluoro-7-methyl-15-(4-methylimidazol-1-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-(4-methylimidazol-1-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-(4-methylimidazol-1-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 Cc1cn(-c2cc3c(cc2F)OCCC[C@H](C)n2cnnc2-c2cccc(n2)NC3=O)cn1.
What is the InChIKey of (7S)-14-fluoro-7-methyl-15-(4-methylimidazol-1-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 HNQDXRJXCAIDRO-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-14-11-30(12-25-14)19-9-16-20(10-17(19)24)33-8-4-5-15(2)31-13-26-29-22(31)18-6-3-7-21(27-18)28-23(16)32/h3,6-7,9-13,15H,4-5,8H2,1-2H3,(H,27,28,32)/t15-/m0/s1.
What are the key properties of (7S)-14-fluoro-7-methyl-15-(4-methylimidazol-1-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-(4-methylimidazol-1-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 447.47 g/mol, XLogP of 3.96, 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-(4-methylimidazol-1-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 142411893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).