(8S)-14-fluoro-8-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 142411975

IUPAC(8S)-14-fluoro-8-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)OCC[C@H](C)Cn2cnnc2-c2cccc(n2)NC3=O)cn1
InChIInChI=1S/C23H22FN7O2/c1-14-6-7-33-20-9-17(24)19(30-11-15(2)25-12-30)8-16(20)23(32)28-21-5-3-4-18(27-21)22-29-26-13-31(22)10-14/h3-5,8-9,11-14H,6-7,10H2,1-2H3,(H,27,28,32)/t14-/m0/s1
InChIKeyQRUNBCVIKYJQGU-AWEZNQCLSA-N
MW447.47 g/mol
LogP3.64
Rot. Bonds1

About (8S)-14-fluoro-8-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

(8S)-14-fluoro-8-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 142411975) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is (8S)-14-fluoro-8-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(8S)-14-fluoro-8-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 CID142411975
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name(8S)-14-fluoro-8-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)OCC[C@H](C)Cn2cnnc2-c2cccc(n2)NC3=O)cn1
InChIInChI=1S/C23H22FN7O2/c1-14-6-7-33-20-9-17(24)19(30-11-15(2)25-12-30)8-16(20)23(32)28-21-5-3-4-18(27-21)22-29-26-13-31(22)10-14/h3-5,8-9,11-14H,6-7,10H2,1-2H3,(H,27,28,32)/t14-/m0/s1
InChIKeyQRUNBCVIKYJQGU-AWEZNQCLSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8S)-14-fluoro-8-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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Related Compounds

4-(7-(1-(2-(Dimethylamino)ethyl)-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl)-2-((3-fluorobenzyl)oxy)benzamide
CID 137636872
(7S)-7-methyl-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 140430627
15-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 142411827
US10919911, Example 10
CID 139581348
5-(ethylsulfonylamino)-2-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 145989111
2-ethoxy-N-(3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)benzamide
CID 7080312
(2-methoxyphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 53318283
N-[(2-methoxyphenyl)methyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 137650435
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(17),13,15,20,22-octaen-18-one
CID 138458386
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(17),13,15,20,22-octaen-18-one
CID 138458432
15-(1-Methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 138458448
15-Bromo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 138458561

Frequently Asked Questions

What is the IUPAC name of (8S)-14-fluoro-8-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 (8S)-14-fluoro-8-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 142411975) is (8S)-14-fluoro-8-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 (8S)-14-fluoro-8-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 (8S)-14-fluoro-8-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)OCC[C@H](C)Cn2cnnc2-c2cccc(n2)NC3=O)cn1.
What is the InChIKey of (8S)-14-fluoro-8-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 QRUNBCVIKYJQGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-14-6-7-33-20-9-17(24)19(30-11-15(2)25-12-30)8-16(20)23(32)28-21-5-3-4-18(27-21)22-29-26-13-31(22)10-14/h3-5,8-9,11-14H,6-7,10H2,1-2H3,(H,27,28,32)/t14-/m0/s1.
What are the key properties of (8S)-14-fluoro-8-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?
(8S)-14-fluoro-8-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 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-14-fluoro-8-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 142411975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).