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

C47H48N8O6 — CID 123978813

IUPAC7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-N-(oxetan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1COC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(C3CCCC(NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)C3O)cc2O1
InChIInChI=1S/C47H48N8O6/c56-45-37(6-3-7-38(45)51-47(58)44-28-52(39-8-1-2-9-41(39)60-44)25-31-10-15-35(16-11-31)54-22-4-20-48-54)33-14-19-40-42(24-33)61-43(46(57)50-34-29-59-30-34)27-53(40)26-32-12-17-36(18-13-32)55-23-5-21-49-55/h1-2,4-5,8-24,34,37-38,43-45,56H,3,6-7,25-30H2,(H,50,57)(H,51,58)
InChIKeyJPIYXPRJKLXGAX-UHFFFAOYSA-N
MW820.95 g/mol
LogP4.92
Rot. Bonds11

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

7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-N-(oxetan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123978813) has the molecular formula C47H48N8O6 and a molecular weight of 820.95 g/mol. Its IUPAC name is 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-N-(oxetan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-N-(oxetan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID123978813
Molecular FormulaC47H48N8O6
Molecular Weight820.95 g/mol
Exact Mass820.37
IUPAC Name7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-N-(oxetan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1COC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(C3CCCC(NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)C3O)cc2O1
InChIInChI=1S/C47H48N8O6/c56-45-37(6-3-7-38(45)51-47(58)44-28-52(39-8-1-2-9-41(39)60-44)25-31-10-15-35(16-11-31)54-22-4-20-48-54)33-14-19-40-42(24-33)61-43(46(57)50-34-29-59-30-34)27-53(40)26-32-12-17-36(18-13-32)55-23-5-21-49-55/h1-2,4-5,8-24,34,37-38,43-45,56H,3,6-7,25-30H2,(H,50,57)(H,51,58)
InChIKeyJPIYXPRJKLXGAX-UHFFFAOYSA-N
XLogP4.92
TPSA148.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.95
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Related Compounds

VU0486846
CID 118124117
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118110248
6-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145960540
8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145961400
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145963718
N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124055
N-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124136
4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124140
N-[(1S,2S)-2-hydroxycyclopentyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 126492039
7-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145960875
N-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-3H-1,4-benzoxazine-2-carboxamide
CID 145961132
5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145962519

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-N-(oxetan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-N-(oxetan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123978813) is 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-N-(oxetan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-N-(oxetan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-N-(oxetan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NC1COC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(C3CCCC(NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)C3O)cc2O1.
What is the InChIKey of 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-N-(oxetan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JPIYXPRJKLXGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N8O6/c56-45-37(6-3-7-38(45)51-47(58)44-28-52(39-8-1-2-9-41(39)60-44)25-31-10-15-35(16-11-31)54-22-4-20-48-54)33-14-19-40-42(24-33)61-43(46(57)50-34-29-59-30-34)27-53(40)26-32-12-17-36(18-13-32)55-23-5-21-49-55/h1-2,4-5,8-24,34,37-38,43-45,56H,3,6-7,25-30H2,(H,50,57)(H,51,58).
What are the key properties of 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-N-(oxetan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-N-(oxetan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 820.95 g/mol, XLogP of 4.92, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-N-(oxetan-3-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123978813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).