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

C47H48N8O4 — CID 123786126

IUPACN-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(C3CCCC(NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)C3)cc2O1
InChIInChI=1S/C47H48N8O4/c56-46(50-36-15-16-36)45-31-53(29-33-12-19-39(20-13-33)55-25-5-23-49-55)41-21-14-35(27-43(41)59-45)34-6-3-7-37(26-34)51-47(57)44-30-52(40-8-1-2-9-42(40)58-44)28-32-10-17-38(18-11-32)54-24-4-22-48-54/h1-2,4-5,8-14,17-25,27,34,36-37,44-45H,3,6-7,15-16,26,28-31H2,(H,50,56)(H,51,57)
InChIKeyMKWIZGREWHIAFL-UHFFFAOYSA-N
MW788.95 g/mol
LogP6.71
Rot. Bonds11

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

N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123786126) has the molecular formula C47H48N8O4 and a molecular weight of 788.95 g/mol. Its IUPAC name is N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID123786126
Molecular FormulaC47H48N8O4
Molecular Weight788.95 g/mol
Exact Mass788.38
IUPAC NameN-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(C3CCCC(NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)C3)cc2O1
InChIInChI=1S/C47H48N8O4/c56-46(50-36-15-16-36)45-31-53(29-33-12-19-39(20-13-33)55-25-5-23-49-55)41-21-14-35(27-43(41)59-45)34-6-3-7-37(26-34)51-47(57)44-30-52(40-8-1-2-9-42(40)58-44)28-32-10-17-38(18-11-32)54-24-4-22-48-54/h1-2,4-5,8-14,17-25,27,34,36-37,44-45H,3,6-7,15-16,26,28-31H2,(H,50,56)(H,51,57)
InChIKeyMKWIZGREWHIAFL-UHFFFAOYSA-N
XLogP6.71
TPSA118.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-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-(2-hydroxy-2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124164
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
N-(2-cyclopropyl-2-hydroxypropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145961193

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123786126) is N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NC1CC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(C3CCCC(NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)C3)cc2O1.
What is the InChIKey of N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MKWIZGREWHIAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N8O4/c56-46(50-36-15-16-36)45-31-53(29-33-12-19-39(20-13-33)55-25-5-23-49-55)41-21-14-35(27-43(41)59-45)34-6-3-7-37(26-34)51-47(57)44-30-52(40-8-1-2-9-42(40)58-44)28-32-10-17-38(18-11-32)54-24-4-22-48-54/h1-2,4-5,8-14,17-25,27,34,36-37,44-45H,3,6-7,15-16,26,28-31H2,(H,50,56)(H,51,57).
What are the key properties of N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 788.95 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[3-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123786126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).