2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide

C23H29N5O3 — CID 68581205

IUPAC2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide
SMILESCCNC(=O)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C23H29N5O3/c1-2-25-19(29)13-15-3-5-16(6-4-15)17-7-9-18(10-8-17)28-11-12-31-22-20(23(28)30)21(24)26-14-27-22/h7-10,14-16H,2-6,11-13H2,1H3,(H,25,29)(H2,24,26,27)
InChIKeyGHUQKVSFWUZIJR-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.90
Rot. Bonds5

About 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide

2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide (PubChem CID 68581205) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide
PubChem CID68581205
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide
SMILESCCNC(=O)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C23H29N5O3/c1-2-25-19(29)13-15-3-5-16(6-4-15)17-7-9-18(10-8-17)28-11-12-31-22-20(23(28)30)21(24)26-14-27-22/h7-10,14-16H,2-6,11-13H2,1H3,(H,25,29)(H2,24,26,27)
InChIKeyGHUQKVSFWUZIJR-UHFFFAOYSA-N
XLogP2.90
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

PF-04620110
CID 46926360
4-amino-6-(2',4'-dichlorobiphenyl-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5(6H)-one
CID 53472374
{Trans-4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6(5H)-yl)phenyl]cyclohexyl}acetonitrile
CID 25147516
4-Amino-6-[4-(1,1-dimethylethyl)phenyl]-7,8-dihydro-pyrimido[5,4-f][1,4]oxazepin-5(6h)-one
CID 46849596
4-Amino-6-{4-[4-(1H-tetrazol-5-ylmethyl)-cyclohexyl]-phenyl}-7,8-dihydro-6H-9-oxa-1,3,6-triaza-benzocyclohepten-5-one
CID 59302499
Cyclohexaneacetic acid, 4-[4-(4-amino-7,8-dihydro-5-oxopyrimido[5,4-f][1,4]oxazepin-6(5H)-yl)phenyl]-, methyl ester, trans-
CID 59302503
(Trans-4-{4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6(5H)-yl]phenyl}cyclohexyl)acetic acid
CID 59302536
4-Amino-6-[4-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 59440849
4-Amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 59440858
4-amino-6-{4-[trans-4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl}-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5(6H)-one
CID 59440860
4-Amino-6-[4-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 59440876
4-Amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 59440882

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide?
The IUPAC name of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide (CID 68581205) is 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide is CCNC(=O)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide?
The InChIKey is GHUQKVSFWUZIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-2-25-19(29)13-15-3-5-16(6-4-15)17-7-9-18(10-8-17)28-11-12-31-22-20(23(28)30)21(24)26-14-27-22/h7-10,14-16H,2-6,11-13H2,1H3,(H,25,29)(H2,24,26,27).
What are the key properties of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide?
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide has a molecular weight of 423.52 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide is sourced from PubChem (CID 68581205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).