N-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H23N5O3 — CID 126492034

IUPACN-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1cccnc1NC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C25H23N5O3/c1-32-22-8-4-13-26-24(22)28-25(31)23-17-29(20-6-2-3-7-21(20)33-23)16-18-9-11-19(12-10-18)30-15-5-14-27-30/h2-15,23H,16-17H2,1H3,(H,26,28,31)
InChIKeyODKHMTPCANXJBC-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.68
Rot. Bonds6

About N-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 126492034) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID126492034
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC NameN-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1cccnc1NC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C25H23N5O3/c1-32-22-8-4-13-26-24(22)28-25(31)23-17-29(20-6-2-3-7-21(20)33-23)16-18-9-11-19(12-10-18)30-15-5-14-27-30/h2-15,23H,16-17H2,1H3,(H,26,28,31)
InChIKeyODKHMTPCANXJBC-UHFFFAOYSA-N
XLogP3.68
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 126492034) is N-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1cccnc1NC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.
What is the InChIKey of N-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ODKHMTPCANXJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-32-22-8-4-13-26-24(22)28-25(31)23-17-29(20-6-2-3-7-21(20)33-23)16-18-9-11-19(12-10-18)30-15-5-14-27-30/h2-15,23H,16-17H2,1H3,(H,26,28,31).
What are the key properties of N-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 126492034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).