(1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C37H39BrFN7O4 — CID 156566819

IUPAC(1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cc(Br)ccc4F)N(C(=O)C2)C1[C@@H]3C
InChIInChI=1S/C37H39BrFN7O4/c1-20-35-37(20)15-30(36(50)43-29-14-26(38)10-11-28(29)39)46(35)32(49)18-45-34-23(8-6-4-5-7-9-31(48)42-19-37)12-24(25-16-40-22(3)41-17-25)13-27(34)33(44-45)21(2)47/h10-14,16-17,20,30,35H,4-9,15,18-19H2,1-3H3,(H,42,48)(H,43,50)/t20-,30-,35?,37+/m0/s1
InChIKeyJCROYHADSBIBQJ-RBEKMCMNSA-N
MW744.67 g/mol
LogP5.77
Rot. Bonds4

About (1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 156566819) has the molecular formula C37H39BrFN7O4 and a molecular weight of 744.67 g/mol. Its IUPAC name is (1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID156566819
Molecular FormulaC37H39BrFN7O4
Molecular Weight744.67 g/mol
Exact Mass743.22
IUPAC Name(1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cc(Br)ccc4F)N(C(=O)C2)C1[C@@H]3C
InChIInChI=1S/C37H39BrFN7O4/c1-20-35-37(20)15-30(36(50)43-29-14-26(38)10-11-28(29)39)46(35)32(49)18-45-34-23(8-6-4-5-7-9-31(48)42-19-37)12-24(25-16-40-22(3)41-17-25)13-27(34)33(44-45)21(2)47/h10-14,16-17,20,30,35H,4-9,15,18-19H2,1-3H3,(H,42,48)(H,43,50)/t20-,30-,35?,37+/m0/s1
InChIKeyJCROYHADSBIBQJ-RBEKMCMNSA-N
XLogP5.77
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.67
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 156566819) is (1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cc(Br)ccc4F)N(C(=O)C2)C1[C@@H]3C.
What is the InChIKey of (1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is JCROYHADSBIBQJ-RBEKMCMNSA-N. The full InChI is InChI=1S/C37H39BrFN7O4/c1-20-35-37(20)15-30(36(50)43-29-14-26(38)10-11-28(29)39)46(35)32(49)18-45-34-23(8-6-4-5-7-9-31(48)42-19-37)12-24(25-16-40-22(3)41-17-25)13-27(34)33(44-45)21(2)47/h10-14,16-17,20,30,35H,4-9,15,18-19H2,1-3H3,(H,42,48)(H,43,50)/t20-,30-,35?,37+/m0/s1.
What are the key properties of (1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 744.67 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,23R,25S)-16-acetyl-N-(5-bromo-2-fluorophenyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 156566819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).