4-[(4-pyrazol-1-ylphenyl)methyl]-7-[7-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1H-indol-3-yl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C53H43N11O4 — CID 123738528

About 4-[(4-pyrazol-1-ylphenyl)methyl]-7-[7-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1H-indol-3-yl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[(4-pyrazol-1-ylphenyl)methyl]-7-[7-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1H-indol-3-yl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123738528) has the molecular formula C53H43N11O4 and a molecular weight of 898.00 g/mol. Its IUPAC name is 4-[(4-pyrazol-1-ylphenyl)methyl]-7-[7-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1H-indol-3-yl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-pyrazol-1-ylphenyl)methyl]-7-[7-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1H-indol-3-yl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 123738528
• Molecular Formula: C53H43N11O4
• Molecular Weight: 898.00 g/mol
• Exact Mass: 897.35
• IUPAC Name: 4-[(4-pyrazol-1-ylphenyl)methyl]-7-[7-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1H-indol-3-yl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(Nc1nccc2cc[nH]c12)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(-c3c[nH]c4c(NC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)cccc34)cc2O1
• InChI: InChI=1S/C53H43N11O4/c65-52(47-32-61(43-8-1-2-9-45(43)67-47)30-34-10-15-38(16-11-34)63-26-4-22-57-63)59-42-7-3-6-40-41(29-56-50(40)42)37-14-19-44-46(28-37)68-48(53(66)60-51-49-36(20-24-54-49)21-25-55-51)33-62(44)31-35-12-17-39(18-13-35)64-27-5-23-58-64/h1-29,47-48,54,56H,30-33H2,(H,59,65)(H,55,60,66)
• InChIKey: ZMSHDLSERNFMGP-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 163.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.00
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyrazol-1-ylphenyl)methyl]-7-[7-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1H-indol-3-yl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-[(4-pyrazol-1-ylphenyl)methyl]-7-[7-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1H-indol-3-yl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123738528) is 4-[(4-pyrazol-1-ylphenyl)methyl]-7-[7-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1H-indol-3-yl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-[(4-pyrazol-1-ylphenyl)methyl]-7-[7-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1H-indol-3-yl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-[(4-pyrazol-1-ylphenyl)methyl]-7-[7-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1H-indol-3-yl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1nccc2cc[nH]c12)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(-c3c[nH]c4c(NC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)cccc34)cc2O1.

What is the InChIKey of 4-[(4-pyrazol-1-ylphenyl)methyl]-7-[7-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1H-indol-3-yl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is ZMSHDLSERNFMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43N11O4/c65-52(47-32-61(43-8-1-2-9-45(43)67-47)30-34-10-15-38(16-11-34)63-26-4-22-57-63)59-42-7-3-6-40-41(29-56-50(40)42)37-14-19-44-46(28-37)68-48(53(66)60-51-49-36(20-24-54-49)21-25-55-51)33-62(44)31-35-12-17-39(18-13-35)64-27-5-23-58-64/h1-29,47-48,54,56H,30-33H2,(H,59,65)(H,55,60,66).

What are the key properties of 4-[(4-pyrazol-1-ylphenyl)methyl]-7-[7-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1H-indol-3-yl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-[(4-pyrazol-1-ylphenyl)methyl]-7-[7-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1H-indol-3-yl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 898.00 g/mol, XLogP of 8.90, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-pyrazol-1-ylphenyl)methyl]-7-[7-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1H-indol-3-yl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123738528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).