N-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C48H44N8O6 — CID 126494660

IUPACN-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccccc1O)C1CN(Cc2ccc(-n3cc(C4CC(NC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)CO4)cn3)cc2)c2ccccc2O1
InChIInChI=1S/C48H44N8O6/c57-41-11-4-1-8-38(41)52-48(59)46-30-54(40-10-3-6-13-43(40)62-46)27-33-16-20-37(21-17-33)56-28-34(25-50-56)44-24-35(31-60-44)51-47(58)45-29-53(39-9-2-5-12-42(39)61-45)26-32-14-18-36(19-15-32)55-23-7-22-49-55/h1-23,25,28,35,44-46,57H,24,26-27,29-31H2,(H,51,58)(H,52,59)
InChIKeyVIFVLGIWPXNRHH-UHFFFAOYSA-N
MW828.93 g/mol
LogP6.58
Rot. Bonds11

About N-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 126494660) has the molecular formula C48H44N8O6 and a molecular weight of 828.93 g/mol. Its IUPAC name is N-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID126494660
Molecular FormulaC48H44N8O6
Molecular Weight828.93 g/mol
Exact Mass828.34
IUPAC NameN-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccccc1O)C1CN(Cc2ccc(-n3cc(C4CC(NC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)CO4)cn3)cc2)c2ccccc2O1
InChIInChI=1S/C48H44N8O6/c57-41-11-4-1-8-38(41)52-48(59)46-30-54(40-10-3-6-13-43(40)62-46)27-33-16-20-37(21-17-33)56-28-34(25-50-56)44-24-35(31-60-44)51-47(58)45-29-53(39-9-2-5-12-42(39)61-45)26-32-14-18-36(19-15-32)55-23-7-22-49-55/h1-23,25,28,35,44-46,57H,24,26-27,29-31H2,(H,51,58)(H,52,59)
InChIKeyVIFVLGIWPXNRHH-UHFFFAOYSA-N
XLogP6.58
TPSA148.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.93
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 126494660) is N-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1ccccc1O)C1CN(Cc2ccc(-n3cc(C4CC(NC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)CO4)cn3)cc2)c2ccccc2O1.
What is the InChIKey of N-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is VIFVLGIWPXNRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N8O6/c57-41-11-4-1-8-38(41)52-48(59)46-30-54(40-10-3-6-13-43(40)62-46)27-33-16-20-37(21-17-33)56-28-34(25-50-56)44-24-35(31-60-44)51-47(58)45-29-53(39-9-2-5-12-42(39)61-45)26-32-14-18-36(19-15-32)55-23-7-22-49-55/h1-23,25,28,35,44-46,57H,24,26-27,29-31H2,(H,51,58)(H,52,59).
What are the key properties of N-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 828.93 g/mol, XLogP of 6.58, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[4-[[2-[(2-hydroxyphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]pyrazol-4-yl]oxolan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 126494660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).