2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid

C22H26N4O4 — CID 59302536

IUPAC2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESC[C@@H]1CN(c2ccc(C3CCC(CC(=O)O)CC3)cc2)C(=O)c2c(N)ncnc2O1
InChIInChI=1S/C22H26N4O4/c1-13-11-26(22(29)19-20(23)24-12-25-21(19)30-13)17-8-6-16(7-9-17)15-4-2-14(3-5-15)10-18(27)28/h6-9,12-15H,2-5,10-11H2,1H3,(H,27,28)(H2,23,24,25)/t13-,14?,15?/m1/s1
InChIKeyGYURLMXPLLUHTJ-WLYUNCDWSA-N
MW410.47 g/mol
LogP3.23
Rot. Bonds4

About 2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 59302536) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID59302536
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESC[C@@H]1CN(c2ccc(C3CCC(CC(=O)O)CC3)cc2)C(=O)c2c(N)ncnc2O1
InChIInChI=1S/C22H26N4O4/c1-13-11-26(22(29)19-20(23)24-12-25-21(19)30-13)17-8-6-16(7-9-17)15-4-2-14(3-5-15)10-18(27)28/h6-9,12-15H,2-5,10-11H2,1H3,(H,27,28)(H2,23,24,25)/t13-,14?,15?/m1/s1
InChIKeyGYURLMXPLLUHTJ-WLYUNCDWSA-N
XLogP3.23
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (CID 59302536) is 2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is C[C@@H]1CN(c2ccc(C3CCC(CC(=O)O)CC3)cc2)C(=O)c2c(N)ncnc2O1.
What is the InChIKey of 2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is GYURLMXPLLUHTJ-WLYUNCDWSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-13-11-26(22(29)19-20(23)24-12-25-21(19)30-13)17-8-6-16(7-9-17)15-4-2-14(3-5-15)10-18(27)28/h6-9,12-15H,2-5,10-11H2,1H3,(H,27,28)(H2,23,24,25)/t13-,14?,15?/m1/s1.
What are the key properties of 2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 410.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 59302536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).