(7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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

C50H51BrN14O4 — CID 158067254

IUPAC(7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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
SMILESC[C@H]1CCOCc2ccc(-n3cnc(C4CC4)c3)cc2C(=O)Nc2cccc(n2)-c2nncn21.C[C@H]1CCOCc2ccc(Br)cc2C(=O)Nc2cccc(n2)-c2nncn21.c1ncc(C2CC2)[nH]1
InChIInChI=1S/C25H25N7O2.C19H18BrN5O2.C6H8N2/c1-16-9-10-34-13-18-7-8-19(31-12-22(26-14-31)17-5-6-17)11-20(18)25(33)29-23-4-2-3-21(28-23)24-30-27-15-32(16)24;1-12-7-8-27-10-13-5-6-14(20)9-15(13)19(26)23-17-4-2-3-16(22-17)18-24-21-11-25(12)18;1-2-5(1)6-3-7-4-8-6/h2-4,7-8,11-12,14-17H,5-6,9-10,13H2,1H3,(H,28,29,33);2-6,9,11-12H,7-8,10H2,1H3,(H,22,23,26);3-5H,1-2H2,(H,7,8)/t16-;12-;/m00./s1
InChIKeyFLJOXLNOJXMNNP-DLCSEWCFSA-N
MW991.96 g/mol
LogP9.26
Rot. Bonds3

About (7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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

(7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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 (PubChem CID 158067254) has the molecular formula C50H51BrN14O4 and a molecular weight of 991.96 g/mol. Its IUPAC name is (7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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.

Molecular Properties

Compound Name(7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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
PubChem CID158067254
Molecular FormulaC50H51BrN14O4
Molecular Weight991.96 g/mol
Exact Mass990.34
IUPAC Name(7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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
SMILESC[C@H]1CCOCc2ccc(-n3cnc(C4CC4)c3)cc2C(=O)Nc2cccc(n2)-c2nncn21.C[C@H]1CCOCc2ccc(Br)cc2C(=O)Nc2cccc(n2)-c2nncn21.c1ncc(C2CC2)[nH]1
InChIInChI=1S/C25H25N7O2.C19H18BrN5O2.C6H8N2/c1-16-9-10-34-13-18-7-8-19(31-12-22(26-14-31)17-5-6-17)11-20(18)25(33)29-23-4-2-3-21(28-23)24-30-27-15-32(16)24;1-12-7-8-27-10-13-5-6-14(20)9-15(13)19(26)23-17-4-2-3-16(22-17)18-24-21-11-25(12)18;1-2-5(1)6-3-7-4-8-6/h2-4,7-8,11-12,14-17H,5-6,9-10,13H2,1H3,(H,28,29,33);2-6,9,11-12H,7-8,10H2,1H3,(H,22,23,26);3-5H,1-2H2,(H,7,8)/t16-;12-;/m00./s1
InChIKeyFLJOXLNOJXMNNP-DLCSEWCFSA-N
XLogP9.26
TPSA210.36 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.96
LogP ≤ 59.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze (7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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 with MolForge

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Related Compounds

US11034671, Example 103
CID 155097358
(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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 155097430
CID 157582270
CID 157582270
CID 157697930
CID 157697930
6-bromo-2,3-dihydroisoindol-1-one;2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;carbanide;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;methyl 5-bromo-2-(bromomethyl)benzoate;methyl 5-bromo-2-methylbenzoate;tungsten
CID 159447672
2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]oxymethyl]-5-bromobenzoic acid;15-bromo-10-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,9.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,9.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 160479987
2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-imidazol-1-yl-3H-isoindol-1-one;1H-imidazole;bis(6-imidazol-1-yl-2,3-dihydroisoindol-1-one)
CID 160650368
2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-imidazol-1-yl-3H-isoindol-1-one;1H-imidazole;bis(6-imidazol-1-yl-2,3-dihydroisoindol-1-one);methane
CID 160950491
15-bromo-10-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;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-10-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 161006218

Frequently Asked Questions

What is the IUPAC name of (7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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?
The IUPAC name of (7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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 158067254) is (7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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.
What is the SMILES notation for (7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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?
The canonical SMILES for (7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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 is C[C@H]1CCOCc2ccc(-n3cnc(C4CC4)c3)cc2C(=O)Nc2cccc(n2)-c2nncn21.C[C@H]1CCOCc2ccc(Br)cc2C(=O)Nc2cccc(n2)-c2nncn21.c1ncc(C2CC2)[nH]1.
What is the InChIKey of (7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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?
The InChIKey is FLJOXLNOJXMNNP-DLCSEWCFSA-N. The full InChI is InChI=1S/C25H25N7O2.C19H18BrN5O2.C6H8N2/c1-16-9-10-34-13-18-7-8-19(31-12-22(26-14-31)17-5-6-17)11-20(18)25(33)29-23-4-2-3-21(28-23)24-30-27-15-32(16)24;1-12-7-8-27-10-13-5-6-14(20)9-15(13)19(26)23-17-4-2-3-16(22-17)18-24-21-11-25(12)18;1-2-5(1)6-3-7-4-8-6/h2-4,7-8,11-12,14-17H,5-6,9-10,13H2,1H3,(H,28,29,33);2-6,9,11-12H,7-8,10H2,1H3,(H,22,23,26);3-5H,1-2H2,(H,7,8)/t16-;12-;/m00./s1.
What are the key properties of (7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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?
(7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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 has a molecular weight of 991.96 g/mol, XLogP of 9.26, 3 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-15-bromo-7-methyl-10-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;5-cyclopropyl-1H-imidazole;(7S)-15-(4-cyclopropylimidazol-1-yl)-7-methyl-10-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 is sourced from PubChem (CID 158067254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).