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

C53H45N11O4 — CID 144852522

IUPACN-(1H-indol-7-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;4-[(4-pyrazol-1-ylphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1cccc2cc[nH]c12)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.O=C(Nc1nccc2cc[nH]c12)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C27H23N5O2.C26H22N6O2/c33-27(30-22-6-3-5-20-13-15-28-26(20)22)25-18-31(23-7-1-2-8-24(23)34-25)17-19-9-11-21(12-10-19)32-16-4-14-29-32;33-26(30-25-24-19(10-13-27-24)11-14-28-25)23-17-31(21-4-1-2-5-22(21)34-23)16-18-6-8-20(9-7-18)32-15-3-12-29-32/h1-16,25,28H,17-18H2,(H,30,33);1-15,23,27H,16-17H2,(H,28,30,33)
InChIKeyQVQZOZZOZJAPQM-UHFFFAOYSA-N
MW900.02 g/mol
LogP8.91
Rot. Bonds10

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

N-(1H-indol-7-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;4-[(4-pyrazol-1-ylphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 144852522) has the molecular formula C53H45N11O4 and a molecular weight of 900.02 g/mol. Its IUPAC name is N-(1H-indol-7-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;4-[(4-pyrazol-1-ylphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(1H-indol-7-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;4-[(4-pyrazol-1-ylphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID144852522
Molecular FormulaC53H45N11O4
Molecular Weight900.02 g/mol
Exact Mass899.37
IUPAC NameN-(1H-indol-7-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;4-[(4-pyrazol-1-ylphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1cccc2cc[nH]c12)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.O=C(Nc1nccc2cc[nH]c12)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C27H23N5O2.C26H22N6O2/c33-27(30-22-6-3-5-20-13-15-28-26(20)22)25-18-31(23-7-1-2-8-24(23)34-25)17-19-9-11-21(12-10-19)32-16-4-14-29-32;33-26(30-25-24-19(10-13-27-24)11-14-28-25)23-17-31(21-4-1-2-5-22(21)34-23)16-18-6-8-20(9-7-18)32-15-3-12-29-32/h1-16,25,28H,17-18H2,(H,30,33);1-15,23,27H,16-17H2,(H,28,30,33)
InChIKeyQVQZOZZOZJAPQM-UHFFFAOYSA-N
XLogP8.91
TPSA163.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.02
LogP ≤ 58.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-7-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;4-[(4-pyrazol-1-ylphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(1H-indol-7-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;4-[(4-pyrazol-1-ylphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 144852522) is N-(1H-indol-7-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;4-[(4-pyrazol-1-ylphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(1H-indol-7-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;4-[(4-pyrazol-1-ylphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(1H-indol-7-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;4-[(4-pyrazol-1-ylphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1cccc2cc[nH]c12)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.O=C(Nc1nccc2cc[nH]c12)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.
What is the InChIKey of N-(1H-indol-7-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;4-[(4-pyrazol-1-ylphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QVQZOZZOZJAPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2.C26H22N6O2/c33-27(30-22-6-3-5-20-13-15-28-26(20)22)25-18-31(23-7-1-2-8-24(23)34-25)17-19-9-11-21(12-10-19)32-16-4-14-29-32;33-26(30-25-24-19(10-13-27-24)11-14-28-25)23-17-31(21-4-1-2-5-22(21)34-23)16-18-6-8-20(9-7-18)32-15-3-12-29-32/h1-16,25,28H,17-18H2,(H,30,33);1-15,23,27H,16-17H2,(H,28,30,33).
What are the key properties of N-(1H-indol-7-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;4-[(4-pyrazol-1-ylphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(1H-indol-7-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;4-[(4-pyrazol-1-ylphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 900.02 g/mol, XLogP of 8.91, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-7-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;4-[(4-pyrazol-1-ylphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-7-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 144852522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).