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

C31H35FN4O4 — CID 155382335

IUPACN-[(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
SMILES[H]/N=C/N(C)/C=C\N(C)Cc1cc2c(c(-c3ccc(F)cc3C)c1)OCCN(Cc1cc(OC)cc(OC)c1)C2=O
InChIInChI=1S/C31H35FN4O4/c1-21-12-24(32)6-7-27(21)28-15-23(18-34(2)8-9-35(3)20-33)16-29-30(28)40-11-10-36(31(29)37)19-22-13-25(38-4)17-26(14-22)39-5/h6-9,12-17,20,33H,10-11,18-19H2,1-5H3/b9-8-,33-20+
InChIKeyUQUPMEXCROOKBZ-YLQLLTKFSA-N
MW546.64 g/mol
LogP5.29
Rot. Bonds10

About 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

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 (PubChem CID 155382335) has the molecular formula C31H35FN4O4 and a molecular weight of 546.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155382335
Molecular FormulaC31H35FN4O4
Molecular Weight546.64 g/mol
Exact Mass546.26
IUPAC NameN-[(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
SMILES[H]/N=C/N(C)/C=C\N(C)Cc1cc2c(c(-c3ccc(F)cc3C)c1)OCCN(Cc1cc(OC)cc(OC)c1)C2=O
InChIInChI=1S/C31H35FN4O4/c1-21-12-24(32)6-7-27(21)28-15-23(18-34(2)8-9-35(3)20-33)16-29-30(28)40-11-10-36(31(29)37)19-22-13-25(38-4)17-26(14-22)39-5/h6-9,12-17,20,33H,10-11,18-19H2,1-5H3/b9-8-,33-20+
InChIKeyUQUPMEXCROOKBZ-YLQLLTKFSA-N
XLogP5.29
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/N(C)/C=C\N(C)Cc1cc2c(c(-c3ccc(F)cc3C)c1)OCCN(Cc1cc(OC)cc(OC)c1)C2=O.
What is the InChIKey of 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?
The InChIKey is UQUPMEXCROOKBZ-YLQLLTKFSA-N. The full InChI is InChI=1S/C31H35FN4O4/c1-21-12-24(32)6-7-27(21)28-15-23(18-34(2)8-9-35(3)20-33)16-29-30(28)40-11-10-36(31(29)37)19-22-13-25(38-4)17-26(14-22)39-5/h6-9,12-17,20,33H,10-11,18-19H2,1-5H3/b9-8-,33-20+.
What are the key properties of 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?
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 has a molecular weight of 546.64 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155382335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).