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

C42H40N8O4 — CID 126494712

IUPAC4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclobutyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(Cc2ccc(-n3cc(C4CCC4NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)cn3)cc2)c2ccccc2O1
InChIInChI=1S/C42H40N8O4/c43-41(51)39-26-47(35-6-1-3-8-37(35)53-39)23-29-12-16-32(17-13-29)50-25-30(22-45-50)33-18-19-34(33)46-42(52)40-27-48(36-7-2-4-9-38(36)54-40)24-28-10-14-31(15-11-28)49-21-5-20-44-49/h1-17,20-22,25,33-34,39-40H,18-19,23-24,26-27H2,(H2,43,51)(H,46,52)
InChIKeyYHWQHPXSFQGFCP-UHFFFAOYSA-N
MW720.83 g/mol
LogP5.14
Rot. Bonds10

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

4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclobutyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 126494712) has the molecular formula C42H40N8O4 and a molecular weight of 720.83 g/mol. Its IUPAC name is 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclobutyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclobutyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID126494712
Molecular FormulaC42H40N8O4
Molecular Weight720.83 g/mol
Exact Mass720.32
IUPAC Name4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclobutyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(Cc2ccc(-n3cc(C4CCC4NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)cn3)cc2)c2ccccc2O1
InChIInChI=1S/C42H40N8O4/c43-41(51)39-26-47(35-6-1-3-8-37(35)53-39)23-29-12-16-32(17-13-29)50-25-30(22-45-50)33-18-19-34(33)46-42(52)40-27-48(36-7-2-4-9-38(36)54-40)24-28-10-14-31(15-11-28)49-21-5-20-44-49/h1-17,20-22,25,33-34,39-40H,18-19,23-24,26-27H2,(H2,43,51)(H,46,52)
InChIKeyYHWQHPXSFQGFCP-UHFFFAOYSA-N
XLogP5.14
TPSA132.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.83
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclobutyl]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 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclobutyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclobutyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 126494712) is 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclobutyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclobutyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclobutyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)C1CN(Cc2ccc(-n3cc(C4CCC4NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)cn3)cc2)c2ccccc2O1.
What is the InChIKey of 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclobutyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is YHWQHPXSFQGFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N8O4/c43-41(51)39-26-47(35-6-1-3-8-37(35)53-39)23-29-12-16-32(17-13-29)50-25-30(22-45-50)33-18-19-34(33)46-42(52)40-27-48(36-7-2-4-9-38(36)54-40)24-28-10-14-31(15-11-28)49-21-5-20-44-49/h1-17,20-22,25,33-34,39-40H,18-19,23-24,26-27H2,(H2,43,51)(H,46,52).
What are the key properties of 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclobutyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclobutyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 720.83 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclobutyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 126494712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).