N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C45H41N9O4 — CID 123483183

IUPACN-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(-c3ccnc(CNC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)c3)cc2O1
InChIInChI=1S/C45H41N9O4/c1-46-44(55)42-29-52(28-32-10-15-37(16-11-32)54-23-5-20-50-54)39-17-12-33(25-41(39)58-42)34-18-21-47-35(24-34)26-48-45(56)43-30-51(38-6-2-3-7-40(38)57-43)27-31-8-13-36(14-9-31)53-22-4-19-49-53/h2-25,42-43H,26-30H2,1H3,(H,46,55)(H,48,56)
InChIKeyMBXFDGKFPOZUCX-UHFFFAOYSA-N
MW771.88 g/mol
LogP5.72
Rot. Bonds11

About N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123483183) has the molecular formula C45H41N9O4 and a molecular weight of 771.88 g/mol. Its IUPAC name is N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID123483183
Molecular FormulaC45H41N9O4
Molecular Weight771.88 g/mol
Exact Mass771.33
IUPAC NameN-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(-c3ccnc(CNC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)c3)cc2O1
InChIInChI=1S/C45H41N9O4/c1-46-44(55)42-29-52(28-32-10-15-37(16-11-32)54-23-5-20-50-54)39-17-12-33(25-41(39)58-42)34-18-21-47-35(24-34)26-48-45(56)43-30-51(38-6-2-3-7-40(38)57-43)27-31-8-13-36(14-9-31)53-22-4-19-49-53/h2-25,42-43H,26-30H2,1H3,(H,46,55)(H,48,56)
InChIKeyMBXFDGKFPOZUCX-UHFFFAOYSA-N
XLogP5.72
TPSA131.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.88
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexanecarboxylic acid{4-methyl-3-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-2-ylmethyl}-amide
CID 44190263
N-{4-methyl-3-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-2-ylmethyl}-isobutyramide
CID 44190581
6-[5-(4-Fluorophenyl)-3-methyl-1-(pyridin-4-ylmethyl)-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281449
6-[5-(4-Fluorophenyl)-3-methyl-1-(pyridin-2-ylmethyl)-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281508
6-[5-(4-Fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281538
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145962181
N-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124136
N-(2-aminocyclohexyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145961235
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145961455
6-{5-(4-Fluorophenyl)-1-[(6-methoxypyridin-3-yl)methyl]-3-methyl-1H-pyrazol-4-yl}-2H-1,4-benzoxazin-3(4H)-one
CID 59281315
6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281493
4-[1-[3-[3-(4-Fluorophenyl)-4-pyrazin-2-ylpyrazol-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one
CID 59892810

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123483183) is N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(-c3ccnc(CNC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)c3)cc2O1.
What is the InChIKey of N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MBXFDGKFPOZUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N9O4/c1-46-44(55)42-29-52(28-32-10-15-37(16-11-32)54-23-5-20-50-54)39-17-12-33(25-41(39)58-42)34-18-21-47-35(24-34)26-48-45(56)43-30-51(38-6-2-3-7-40(38)57-43)27-31-8-13-36(14-9-31)53-22-4-19-49-53/h2-25,42-43H,26-30H2,1H3,(H,46,55)(H,48,56).
What are the key properties of N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 771.88 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[2-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-4-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123483183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).