N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide

C23H22ClN5O3 — CID 53472471

IUPACN-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1
InChIInChI=1S/C23H22ClN5O3/c1-14(30)28(2)12-15-3-8-18(19(24)11-15)16-4-6-17(7-5-16)29-9-10-32-22-20(23(29)31)21(25)26-13-27-22/h3-8,11,13H,9-10,12H2,1-2H3,(H2,25,26,27)
InChIKeyHNJCHUMOQKNHGB-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.40
Rot. Bonds4

About N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide

N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide (PubChem CID 53472471) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide
PubChem CID53472471
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC NameN-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1
InChIInChI=1S/C23H22ClN5O3/c1-14(30)28(2)12-15-3-8-18(19(24)11-15)16-4-6-17(7-5-16)29-9-10-32-22-20(23(29)31)21(25)26-13-27-22/h3-8,11,13H,9-10,12H2,1-2H3,(H2,25,26,27)
InChIKeyHNJCHUMOQKNHGB-UHFFFAOYSA-N
XLogP3.40
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide?
The IUPAC name of N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide (CID 53472471) is N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide is CC(=O)N(C)Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1.
What is the InChIKey of N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide?
The InChIKey is HNJCHUMOQKNHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-14(30)28(2)12-15-3-8-18(19(24)11-15)16-4-6-17(7-5-16)29-9-10-32-22-20(23(29)31)21(25)26-13-27-22/h3-8,11,13H,9-10,12H2,1-2H3,(H2,25,26,27).
What are the key properties of N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide?
N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide has a molecular weight of 451.91 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 53472471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).