(3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione

C35H39FN6O6S — CID 135116805

IUPAC(3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
SMILESCOc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3sc(C)nc3C)CCCNC2=O)N(C(=O)c2cc3cc(F)ccc3[nH]2)C1
InChIInChI=1S/C35H39FN6O6S/c1-20-31(49-21(2)39-20)35(46)41-13-5-4-11-38-33(44)28-18-25(19-42(28)34(45)27-16-23-15-24(36)8-9-26(23)40-27)48-30-17-22(7-10-29(30)47-3)32(43)37-12-6-14-41/h7-10,15-17,25,28,40H,4-6,11-14,18-19H2,1-3H3,(H,37,43)(H,38,44)/t25-,28-/m0/s1
InChIKeyWHIVKIDCYAIIFK-LSYYVWMOSA-N
MW690.80 g/mol
LogP4.22
Rot. Bonds3

About (3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione

(3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione (PubChem CID 135116805) has the molecular formula C35H39FN6O6S and a molecular weight of 690.80 g/mol. Its IUPAC name is (3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione.

Molecular Properties

Compound Name(3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
PubChem CID135116805
Molecular FormulaC35H39FN6O6S
Molecular Weight690.80 g/mol
Exact Mass690.26
IUPAC Name(3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
SMILESCOc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3sc(C)nc3C)CCCNC2=O)N(C(=O)c2cc3cc(F)ccc3[nH]2)C1
InChIInChI=1S/C35H39FN6O6S/c1-20-31(49-21(2)39-20)35(46)41-13-5-4-11-38-33(44)28-18-25(19-42(28)34(45)27-16-23-15-24(36)8-9-26(23)40-27)48-30-17-22(7-10-29(30)47-3)32(43)37-12-6-14-41/h7-10,15-17,25,28,40H,4-6,11-14,18-19H2,1-3H3,(H,37,43)(H,38,44)/t25-,28-/m0/s1
InChIKeyWHIVKIDCYAIIFK-LSYYVWMOSA-N
XLogP4.22
TPSA145.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.80
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione with MolForge

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Related Compounds

(3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135115968
(3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135095118
(3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135101524
(3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135093832
(3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135095996
1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone
CID 133125587
(5-fluoro-1H-indol-2-yl)-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92639956
(2-cyclopentylpyrrolidin-1-yl)-(5-fluoro-1H-indol-2-yl)methanone
CID 87042859
(5-fluoro-1H-indol-2-yl)-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129004722
(2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155917991
6-[(3R)-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-2-one
CID 124967205
(5-fluoro-1H-indol-2-yl)-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 110104161

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
The IUPAC name of (3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione (CID 135116805) is (3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione.
What is the SMILES notation for (3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
The canonical SMILES for (3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione is COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3sc(C)nc3C)CCCNC2=O)N(C(=O)c2cc3cc(F)ccc3[nH]2)C1.
What is the InChIKey of (3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
The InChIKey is WHIVKIDCYAIIFK-LSYYVWMOSA-N. The full InChI is InChI=1S/C35H39FN6O6S/c1-20-31(49-21(2)39-20)35(46)41-13-5-4-11-38-33(44)28-18-25(19-42(28)34(45)27-16-23-15-24(36)8-9-26(23)40-27)48-30-17-22(7-10-29(30)47-3)32(43)37-12-6-14-41/h7-10,15-17,25,28,40H,4-6,11-14,18-19H2,1-3H3,(H,37,43)(H,38,44)/t25-,28-/m0/s1.
What are the key properties of (3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
(3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione has a molecular weight of 690.80 g/mol, XLogP of 4.22, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione is sourced from PubChem (CID 135116805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).