N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide

C22H21N5O3 — CID 134810634

IUPACN-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide
SMILESO=C(Cc1ccccn1)NCC1COc2ncncc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H21N5O3/c28-20(10-17-8-4-5-9-24-17)25-11-18-14-30-21-19(12-23-15-26-21)22(29)27(18)13-16-6-2-1-3-7-16/h1-9,12,15,18H,10-11,13-14H2,(H,25,28)
InChIKeyKBDLSADNCKBANS-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.63
Rot. Bonds6

About N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide

N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide (PubChem CID 134810634) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide
PubChem CID134810634
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide
SMILESO=C(Cc1ccccn1)NCC1COc2ncncc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H21N5O3/c28-20(10-17-8-4-5-9-24-17)25-11-18-14-30-21-19(12-23-15-26-21)22(29)27(18)13-16-6-2-1-3-7-16/h1-9,12,15,18H,10-11,13-14H2,(H,25,28)
InChIKeyKBDLSADNCKBANS-UHFFFAOYSA-N
XLogP1.63
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide (CID 134810634) is N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide is O=C(Cc1ccccn1)NCC1COc2ncncc2C(=O)N1Cc1ccccc1.
What is the InChIKey of N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide?
The InChIKey is KBDLSADNCKBANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-20(10-17-8-4-5-9-24-17)25-11-18-14-30-21-19(12-23-15-26-21)22(29)27(18)13-16-6-2-1-3-7-16/h1-9,12,15,18H,10-11,13-14H2,(H,25,28).
What are the key properties of N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide?
N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide has a molecular weight of 403.44 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 134810634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).