(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione

C37H39BrFN7O5 — CID 159676564

IUPAC(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)C(C)(C)CC=CCOCc4ccc(Br)nc4CC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C37H39BrFN7O5/c1-22(47)34-27-13-24(26-16-40-23(2)41-17-26)7-9-29(27)46(44-34)18-33(49)45-21-37(39)15-30(45)31(48)14-28-25(8-10-32(38)43-28)19-51-12-6-5-11-36(3,4)35(50)42-20-37/h5-10,13,16-17,30H,11-12,14-15,18-21H2,1-4H3,(H,42,50)/t30-,37-/m0/s1
InChIKeyMURBHVRFXPCQRO-WLFXDIPCSA-N
MW760.67 g/mol
LogP4.90
Rot. Bonds4

About (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione

(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione (PubChem CID 159676564) has the molecular formula C37H39BrFN7O5 and a molecular weight of 760.67 g/mol. Its IUPAC name is (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione.

Molecular Properties

Compound Name(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione
PubChem CID159676564
Molecular FormulaC37H39BrFN7O5
Molecular Weight760.67 g/mol
Exact Mass759.22
IUPAC Name(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)C(C)(C)CC=CCOCc4ccc(Br)nc4CC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C37H39BrFN7O5/c1-22(47)34-27-13-24(26-16-40-23(2)41-17-26)7-9-29(27)46(44-34)18-33(49)45-21-37(39)15-30(45)31(48)14-28-25(8-10-32(38)43-28)19-51-12-6-5-11-36(3,4)35(50)42-20-37/h5-10,13,16-17,30H,11-12,14-15,18-21H2,1-4H3,(H,42,50)/t30-,37-/m0/s1
InChIKeyMURBHVRFXPCQRO-WLFXDIPCSA-N
XLogP4.90
TPSA149.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.67
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione
CID 158194896
(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one
CID 153306693
(13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione
CID 170189241
(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione
CID 148678633
(1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one
CID 160610935
(1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione
CID 174097408
(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione
CID 153306648
(1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one
CID 153306833
(1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one
CID 158229359
(1S,19R)-6-bromo-19-fluoro-21-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one
CID 170083883
(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide
CID 138626430
(1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one
CID 174097878

Frequently Asked Questions

What is the IUPAC name of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?
The IUPAC name of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione (CID 159676564) is (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione.
What is the SMILES notation for (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?
The canonical SMILES for (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione is CC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)C(C)(C)CC=CCOCc4ccc(Br)nc4CC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?
The InChIKey is MURBHVRFXPCQRO-WLFXDIPCSA-N. The full InChI is InChI=1S/C37H39BrFN7O5/c1-22(47)34-27-13-24(26-16-40-23(2)41-17-26)7-9-29(27)46(44-34)18-33(49)45-21-37(39)15-30(45)31(48)14-28-25(8-10-32(38)43-28)19-51-12-6-5-11-36(3,4)35(50)42-20-37/h5-10,13,16-17,30H,11-12,14-15,18-21H2,1-4H3,(H,42,50)/t30-,37-/m0/s1.
What are the key properties of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?
(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione has a molecular weight of 760.67 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-5,18,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione is sourced from PubChem (CID 159676564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).