N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide

C20H20N2O4 — CID 118557165

IUPACN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide
SMILESC=CCOc1cccc(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C20H20N2O4/c1-3-11-25-15-8-6-7-14(12-15)19(23)21-16-13-26-18-10-5-4-9-17(18)22(2)20(16)24/h3-10,12,16H,1,11,13H2,2H3,(H,21,23)/t16-/m0/s1
InChIKeyDDVQTXKCFWCQQY-INIZCTEOSA-N
MW352.39 g/mol
LogP2.41
Rot. Bonds5

About N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide

N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide (PubChem CID 118557165) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide
PubChem CID118557165
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide
SMILESC=CCOc1cccc(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C20H20N2O4/c1-3-11-25-15-8-6-7-14(12-15)19(23)21-16-13-26-18-10-5-4-9-17(18)22(2)20(16)24/h3-10,12,16H,1,11,13H2,2H3,(H,21,23)/t16-/m0/s1
InChIKeyDDVQTXKCFWCQQY-INIZCTEOSA-N
XLogP2.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-7,10-dimethyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453933
Ncgc607
CID 46943210
Salverine
CID 65585
10-Ethyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453915
10-Propyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453917
10-Isopropyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453918
2-Amino-10-methyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453925
2-amino-10-ethyldibenzo[b,f][1,4]oxazepin-11(10H)-one
CID 453926
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-phenoxyphenyl)formamido]propanamide
CID 23648336
Azepan-1-yl-{3-[4-(2-ethoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 10835967
Azepan-1-yl-{3-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 11797167
4-fluoro-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)benzamide
CID 13318472

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide?
The IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide (CID 118557165) is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide?
The canonical SMILES for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide is C=CCOc1cccc(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)c1.
What is the InChIKey of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide?
The InChIKey is DDVQTXKCFWCQQY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-11-25-15-8-6-7-14(12-15)19(23)21-16-13-26-18-10-5-4-9-17(18)22(2)20(16)24/h3-10,12,16H,1,11,13H2,2H3,(H,21,23)/t16-/m0/s1.
What are the key properties of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide?
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide has a molecular weight of 352.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide is sourced from PubChem (CID 118557165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).