N-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C48H52N8O4 — CID 126494663

IUPACN-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)CNC(=O)C1CN(Cc2ccc(-n3cc(C4CCCC(NC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)C4)cn3)cc2)c2ccccc2O1
InChIInChI=1S/C48H52N8O4/c1-33(2)26-49-47(57)45-31-53(41-11-3-5-13-43(41)59-45)28-35-17-21-40(22-18-35)56-30-37(27-51-56)36-9-7-10-38(25-36)52-48(58)46-32-54(42-12-4-6-14-44(42)60-46)29-34-15-19-39(20-16-34)55-24-8-23-50-55/h3-6,8,11-24,27,30,33,36,38,45-46H,7,9-10,25-26,28-29,31-32H2,1-2H3,(H,49,57)(H,52,58)
InChIKeyFCBIGMPXUDYSGL-UHFFFAOYSA-N
MW805.00 g/mol
LogP7.21
Rot. Bonds12

About N-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 126494663) has the molecular formula C48H52N8O4 and a molecular weight of 805.00 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID126494663
Molecular FormulaC48H52N8O4
Molecular Weight805.00 g/mol
Exact Mass804.41
IUPAC NameN-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)CNC(=O)C1CN(Cc2ccc(-n3cc(C4CCCC(NC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)C4)cn3)cc2)c2ccccc2O1
InChIInChI=1S/C48H52N8O4/c1-33(2)26-49-47(57)45-31-53(41-11-3-5-13-43(41)59-45)28-35-17-21-40(22-18-35)56-30-37(27-51-56)36-9-7-10-38(25-36)52-48(58)46-32-54(42-12-4-6-14-44(42)60-46)29-34-15-19-39(20-16-34)55-24-8-23-50-55/h3-6,8,11-24,27,30,33,36,38,45-46H,7,9-10,25-26,28-29,31-32H2,1-2H3,(H,49,57)(H,52,58)
InChIKeyFCBIGMPXUDYSGL-UHFFFAOYSA-N
XLogP7.21
TPSA118.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.00
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]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-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 126494663) is N-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)CNC(=O)C1CN(Cc2ccc(-n3cc(C4CCCC(NC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)C4)cn3)cc2)c2ccccc2O1.
What is the InChIKey of N-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is FCBIGMPXUDYSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N8O4/c1-33(2)26-49-47(57)45-31-53(41-11-3-5-13-43(41)59-45)28-35-17-21-40(22-18-35)56-30-37(27-51-56)36-9-7-10-38(25-36)52-48(58)46-32-54(42-12-4-6-14-44(42)60-46)29-34-15-19-39(20-16-34)55-24-8-23-50-55/h3-6,8,11-24,27,30,33,36,38,45-46H,7,9-10,25-26,28-29,31-32H2,1-2H3,(H,49,57)(H,52,58).
What are the key properties of N-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 805.00 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-[[4-[4-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 126494663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).