N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C49H53N9O6 — CID 123232088

IUPACN-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCCC1O)C1CN(Cc2ccc(-n3ccnc3)cc2)c2ccc(C3CCCC(NC(=O)C4CN(Cc5ccc(-n6ccnn6)cc5)c5ccccc5O4)C3O)cc2O1
InChIInChI=1S/C49H53N9O6/c59-42-10-3-1-7-38(42)52-48(61)46-30-57(28-32-12-17-35(18-13-32)55-24-22-50-31-55)41-21-16-34(26-44(41)64-46)37-6-5-8-39(47(37)60)53-49(62)45-29-56(40-9-2-4-11-43(40)63-45)27-33-14-19-36(20-15-33)58-25-23-51-54-58/h2,4,9,11-26,31,37-39,42,45-47,59-60H,1,3,5-8,10,27-30H2,(H,52,61)(H,53,62)
InChIKeyJGBLNQNTQFCZPZ-UHFFFAOYSA-N
MW864.02 g/mol
LogP5.22
Rot. Bonds11

About N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123232088) has the molecular formula C49H53N9O6 and a molecular weight of 864.02 g/mol. Its IUPAC name is N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID123232088
Molecular FormulaC49H53N9O6
Molecular Weight864.02 g/mol
Exact Mass863.41
IUPAC NameN-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCCC1O)C1CN(Cc2ccc(-n3ccnc3)cc2)c2ccc(C3CCCC(NC(=O)C4CN(Cc5ccc(-n6ccnn6)cc5)c5ccccc5O4)C3O)cc2O1
InChIInChI=1S/C49H53N9O6/c59-42-10-3-1-7-38(42)52-48(61)46-30-57(28-32-12-17-35(18-13-32)55-24-22-50-31-55)41-21-16-34(26-44(41)64-46)37-6-5-8-39(47(37)60)53-49(62)45-29-56(40-9-2-4-11-43(40)63-45)27-33-14-19-36(20-15-33)58-25-23-51-54-58/h2,4,9,11-26,31,37-39,42,45-47,59-60H,1,3,5-8,10,27-30H2,(H,52,61)(H,53,62)
InChIKeyJGBLNQNTQFCZPZ-UHFFFAOYSA-N
XLogP5.22
TPSA172.13 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.02
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-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

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123232088) is N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NC1CCCCC1O)C1CN(Cc2ccc(-n3ccnc3)cc2)c2ccc(C3CCCC(NC(=O)C4CN(Cc5ccc(-n6ccnn6)cc5)c5ccccc5O4)C3O)cc2O1.
What is the InChIKey of N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JGBLNQNTQFCZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53N9O6/c59-42-10-3-1-7-38(42)52-48(61)46-30-57(28-32-12-17-35(18-13-32)55-24-22-50-31-55)41-21-16-34(26-44(41)64-46)37-6-5-8-39(47(37)60)53-49(62)45-29-56(40-9-2-4-11-43(40)63-45)27-33-14-19-36(20-15-33)58-25-23-51-54-58/h2,4,9,11-26,31,37-39,42,45-47,59-60H,1,3,5-8,10,27-30H2,(H,52,61)(H,53,62).
What are the key properties of N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 864.02 g/mol, XLogP of 5.22, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxycyclohexyl)-7-[2-hydroxy-3-[[4-[[4-(triazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-4-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123232088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).