(2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide

C23H33BrN4O2S — CID 86708045

IUPAC(2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide
SMILESCC[C@@H](C)S(=O)N[C@H](C)c1nc(C)c(C(C)C)c(N2CCOc3ccc(Br)cc3C2)n1
InChIInChI=1S/C23H33BrN4O2S/c1-7-15(4)31(29)27-17(6)22-25-16(5)21(14(2)3)23(26-22)28-10-11-30-20-9-8-19(24)12-18(20)13-28/h8-9,12,14-15,17,27H,7,10-11,13H2,1-6H3/t15-,17-,31?/m1/s1
InChIKeyRLAQKCNSKZGZFH-TZSQPJSNSA-N
MW509.51 g/mol
LogP5.18
Rot. Bonds7

About (2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide

(2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide (PubChem CID 86708045) has the molecular formula C23H33BrN4O2S and a molecular weight of 509.51 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide
PubChem CID86708045
Molecular FormulaC23H33BrN4O2S
Molecular Weight509.51 g/mol
Exact Mass508.15
IUPAC Name(2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide
SMILESCC[C@@H](C)S(=O)N[C@H](C)c1nc(C)c(C(C)C)c(N2CCOc3ccc(Br)cc3C2)n1
InChIInChI=1S/C23H33BrN4O2S/c1-7-15(4)31(29)27-17(6)22-25-16(5)21(14(2)3)23(26-22)28-10-11-30-20-9-8-19(24)12-18(20)13-28/h8-9,12,14-15,17,27H,7,10-11,13H2,1-6H3/t15-,17-,31?/m1/s1
InChIKeyRLAQKCNSKZGZFH-TZSQPJSNSA-N
XLogP5.18
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(7-bromo-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]-2,2,2-trifluoroethanol
CID 117868788
N-{[4-(7-bromo-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-6,6-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl]methyl}acetamide
CID 67617085
[4-(7-bromo-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-5-isopropyl-6-methylpyrimidin-2-yl]methanol
CID 67653548
2-N-[4-[[(5-bromo-2-ethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 69924607
4-(7-bromo-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-5-isopropyl-6-methylpyrimidine-2-carbaldehyde
CID 86708043
N-[(2R)-2-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]propyl]propane-2-sulfinamide
CID 89918625
(2R)-N-[(1S)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide
CID 89919327
N-[(2S)-2-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]propyl]propane-2-sulfinamide
CID 89919646
(NE,2R)-N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methylidene]butane-2-sulfinamide
CID 89919873
(NE)-N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 89920119
1-[4-(7-bromo-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethanol
CID 117868359
4-(7-bromo-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidine-2-carbaldehyde
CID 117868753

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide?
The IUPAC name of (2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide (CID 86708045) is (2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide.
What is the SMILES notation for (2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide?
The canonical SMILES for (2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide is CC[C@@H](C)S(=O)N[C@H](C)c1nc(C)c(C(C)C)c(N2CCOc3ccc(Br)cc3C2)n1.
What is the InChIKey of (2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide?
The InChIKey is RLAQKCNSKZGZFH-TZSQPJSNSA-N. The full InChI is InChI=1S/C23H33BrN4O2S/c1-7-15(4)31(29)27-17(6)22-25-16(5)21(14(2)3)23(26-22)28-10-11-30-20-9-8-19(24)12-18(20)13-28/h8-9,12,14-15,17,27H,7,10-11,13H2,1-6H3/t15-,17-,31?/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide?
(2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide has a molecular weight of 509.51 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide is sourced from PubChem (CID 86708045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).