(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid

C23H23N3O4 — CID 11235126

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCCOc3ccccc32)n1
InChIInChI=1S/C23H23N3O4/c1-15-14-16(2)26-22(25-15)30-20(21(27)28)23(17-8-4-3-5-9-17)18-10-6-7-11-19(18)29-13-12-24-23/h3-11,14,20,24H,12-13H2,1-2H3,(H,27,28)/t20-,23+/m1/s1
InChIKeyXCDNXPGYLFIOLD-OFNKIYASSA-N
MW405.45 g/mol
LogP2.85
Rot. Bonds5

About (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid (PubChem CID 11235126) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid
PubChem CID11235126
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCCOc3ccccc32)n1
InChIInChI=1S/C23H23N3O4/c1-15-14-16(2)26-22(25-15)30-20(21(27)28)23(17-8-4-3-5-9-17)18-10-6-7-11-19(18)29-13-12-24-23/h3-11,14,20,24H,12-13H2,1-2H3,(H,27,28)/t20-,23+/m1/s1
InChIKeyXCDNXPGYLFIOLD-OFNKIYASSA-N
XLogP2.85
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid?
The IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid (CID 11235126) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid.
What is the SMILES notation for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid?
The canonical SMILES for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid is Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCCOc3ccccc32)n1.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid?
The InChIKey is XCDNXPGYLFIOLD-OFNKIYASSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15-14-16(2)26-22(25-15)30-20(21(27)28)23(17-8-4-3-5-9-17)18-10-6-7-11-19(18)29-13-12-24-23/h3-11,14,20,24H,12-13H2,1-2H3,(H,27,28)/t20-,23+/m1/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid has a molecular weight of 405.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-yl]acetic acid is sourced from PubChem (CID 11235126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).