(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one

C33H35BrFN7O4 — CID 153306478

IUPAC(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H35BrFN7O4/c1-20(43)30-25-13-23(24-15-36-21(2)37-16-24)8-10-26(25)42(40-30)17-29(44)41-18-33(35)14-27(41)32(45)39-31-22(9-11-28(34)38-31)7-5-3-4-6-12-46-19-33/h8-11,13,15-16,27H,3-7,12,14,17-19H2,1-2H3,(H,38,39,45)/t27-,33+/m0/s1
InChIKeyHKKCFALUZBUDIG-VCTRWQRLSA-N
MW692.59 g/mol
LogP5.24
Rot. Bonds4

About (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one

(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one (PubChem CID 153306478) has the molecular formula C33H35BrFN7O4 and a molecular weight of 692.59 g/mol. Its IUPAC name is (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one.

Molecular Properties

Compound Name(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one
PubChem CID153306478
Molecular FormulaC33H35BrFN7O4
Molecular Weight692.59 g/mol
Exact Mass691.19
IUPAC Name(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H35BrFN7O4/c1-20(43)30-25-13-23(24-15-36-21(2)37-16-24)8-10-26(25)42(40-30)17-29(44)41-18-33(35)14-27(41)32(45)39-31-22(9-11-28(34)38-31)7-5-3-4-6-12-46-19-33/h8-11,13,15-16,27H,3-7,12,14,17-19H2,1-2H3,(H,38,39,45)/t27-,33+/m0/s1
InChIKeyHKKCFALUZBUDIG-VCTRWQRLSA-N
XLogP5.24
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one?
The IUPAC name of (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one (CID 153306478) is (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one.
What is the SMILES notation for (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one?
The canonical SMILES for (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one is CC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one?
The InChIKey is HKKCFALUZBUDIG-VCTRWQRLSA-N. The full InChI is InChI=1S/C33H35BrFN7O4/c1-20(43)30-25-13-23(24-15-36-21(2)37-16-24)8-10-26(25)42(40-30)17-29(44)41-18-33(35)14-27(41)32(45)39-31-22(9-11-28(34)38-31)7-5-3-4-6-12-46-19-33/h8-11,13,15-16,27H,3-7,12,14,17-19H2,1-2H3,(H,38,39,45)/t27-,33+/m0/s1.
What are the key properties of (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one?
(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one has a molecular weight of 692.59 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-16-oxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one is sourced from PubChem (CID 153306478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).