N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide

C22H24N2O3 — CID 166408583

IUPACN-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC(c3ccccc3)OC(C)C2)cc1
InChIInChI=1S/C22H24N2O3/c1-3-21(25)23-19-11-9-18(10-12-19)22(26)24-14-13-20(27-16(2)15-24)17-7-5-4-6-8-17/h3-12,16,20H,1,13-15H2,2H3,(H,23,25)
InChIKeyLFWCFAWSFSQKOV-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.80
Rot. Bonds4

About N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide

N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide (PubChem CID 166408583) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide
PubChem CID166408583
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC NameN-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC(c3ccccc3)OC(C)C2)cc1
InChIInChI=1S/C22H24N2O3/c1-3-21(25)23-19-11-9-18(10-12-19)22(26)24-14-13-20(27-16(2)15-24)17-7-5-4-6-8-17/h3-12,16,20H,1,13-15H2,2H3,(H,23,25)
InChIKeyLFWCFAWSFSQKOV-UHFFFAOYSA-N
XLogP3.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-6-phenylmorpholin-4-yl)-phenylmethanone
CID 47914795
N-[4-[4-(3-chlorophenyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166405289
1-phenyl-3-[4-(2-phenylmorpholine-4-carbonyl)phenyl]urea
CID 71898747
N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 158078331
N-[4-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 152523570
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975409
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]urea
CID 42915501
N-[4-(3,4-dimethyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 154794332
N-[4-(2-phenylmorpholine-4-carbonyl)phenyl]benzamide
CID 42944919
[4-(2-methyl-6-phenylmorpholine-4-carbonyl)phenyl]methylurea
CID 47914258
N-[4-(2-methyl-5-phenyl-1,3-oxazolidine-3-carbonyl)phenyl]acetamide
CID 110746673
5-(2-methyl-6-phenylmorpholine-4-carbonyl)pyridine-2-carboxylic acid
CID 122158408

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide (CID 166408583) is N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC(c3ccccc3)OC(C)C2)cc1.
What is the InChIKey of N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide?
The InChIKey is LFWCFAWSFSQKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-3-21(25)23-19-11-9-18(10-12-19)22(26)24-14-13-20(27-16(2)15-24)17-7-5-4-6-8-17/h3-12,16,20H,1,13-15H2,2H3,(H,23,25).
What are the key properties of N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide?
N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide has a molecular weight of 364.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 166408583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).