[N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium

C29H33FN5O4+ — CID 155736295

IUPAC[N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium
SMILES[H]/N=C/N(Cc1cc2c(c(-c3ccc(F)cc3C)c1)OCCN(Cc1cc(OC)cc(OC)c1)C2=O)/C(=N/[H])[NH2+]C
InChIInChI=1S/C29H32FN5O4/c1-18-9-21(30)5-6-24(18)25-12-20(16-35(17-31)29(32)33-2)13-26-27(25)39-8-7-34(28(26)36)15-19-10-22(37-3)14-23(11-19)38-4/h5-6,9-14,17,31H,7-8,15-16H2,1-4H3,(H2,32,33)/p+1/b31-17+
InChIKeyNBOLADIOCYURRY-KBVAKVRCSA-O
MW534.61 g/mol
LogP3.39
Rot. Bonds8

About [N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium

[N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium (PubChem CID 155736295) has the molecular formula C29H33FN5O4+ and a molecular weight of 534.61 g/mol. Its IUPAC name is [N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium.

Molecular Properties

Compound Name[N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium
PubChem CID155736295
Molecular FormulaC29H33FN5O4+
Molecular Weight534.61 g/mol
Exact Mass534.25
IUPAC Name[N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium
SMILES[H]/N=C/N(Cc1cc2c(c(-c3ccc(F)cc3C)c1)OCCN(Cc1cc(OC)cc(OC)c1)C2=O)/C(=N/[H])[NH2+]C
InChIInChI=1S/C29H32FN5O4/c1-18-9-21(30)5-6-24(18)25-12-20(16-35(17-31)29(32)33-2)13-26-27(25)39-8-7-34(28(26)36)15-19-10-22(37-3)14-23(11-19)38-4/h5-6,9-14,17,31H,7-8,15-16H2,1-4H3,(H2,32,33)/p+1/b31-17+
InChIKeyNBOLADIOCYURRY-KBVAKVRCSA-O
XLogP3.39
TPSA115.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium with MolForge

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Related Compounds

N-[(Z)-2-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl-methylamino]ethenyl]-N-methylmethanimidamide
CID 155382335
7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 169488819
N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide
CID 155382305
N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide
CID 155736309
2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one
CID 166572596
1-[(3-amino-5-methoxyphenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 81150887
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-(4-methoxyphenyl)acetamide
CID 16826905
2-[(3,5-dimethoxyphenyl)methyl-(4-fluoro-2-methylbenzoyl)amino]acetic acid
CID 120518096
2-(4-fluoro-2-methylphenyl)-5-methoxybenzoic acid
CID 54912716
2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide
CID 146370934
9-[(2,4-difluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 134809571
4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one
CID 126472260

Frequently Asked Questions

What is the IUPAC name of [N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium?
The IUPAC name of [N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium (CID 155736295) is [N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium.
What is the SMILES notation for [N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium?
The canonical SMILES for [N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium is [H]/N=C/N(Cc1cc2c(c(-c3ccc(F)cc3C)c1)OCCN(Cc1cc(OC)cc(OC)c1)C2=O)/C(=N/[H])[NH2+]C.
What is the InChIKey of [N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium?
The InChIKey is NBOLADIOCYURRY-KBVAKVRCSA-O. The full InChI is InChI=1S/C29H32FN5O4/c1-18-9-21(30)5-6-24(18)25-12-20(16-35(17-31)29(32)33-2)13-26-27(25)39-8-7-34(28(26)36)15-19-10-22(37-3)14-23(11-19)38-4/h5-6,9-14,17,31H,7-8,15-16H2,1-4H3,(H2,32,33)/p+1/b31-17+.
What are the key properties of [N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium?
[N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium has a molecular weight of 534.61 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-methanimidoylcarbamimidoyl]-methylazanium is sourced from PubChem (CID 155736295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).