(2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H30N4O3 — CID 118123985

IUPAC(2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)C[C@@H](CO)NC(=O)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C25H30N4O3/c1-18(2)14-20(17-30)27-25(31)24-16-28(22-6-3-4-7-23(22)32-24)15-19-8-10-21(11-9-19)29-13-5-12-26-29/h3-13,18,20,24,30H,14-17H2,1-2H3,(H,27,31)/t20-,24+/m0/s1
InChIKeyOPYVRLBWBVGTEO-GBXCKJPGSA-N
MW434.54 g/mol
LogP3.16
Rot. Bonds8

About (2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118123985) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118123985
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name(2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)C[C@@H](CO)NC(=O)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C25H30N4O3/c1-18(2)14-20(17-30)27-25(31)24-16-28(22-6-3-4-7-23(22)32-24)15-19-8-10-21(11-9-19)29-13-5-12-26-29/h3-13,18,20,24,30H,14-17H2,1-2H3,(H,27,31)/t20-,24+/m0/s1
InChIKeyOPYVRLBWBVGTEO-GBXCKJPGSA-N
XLogP3.16
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118123985) is (2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)C[C@@H](CO)NC(=O)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.
What is the InChIKey of (2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OPYVRLBWBVGTEO-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-18(2)14-20(17-30)27-25(31)24-16-28(22-6-3-4-7-23(22)32-24)15-19-8-10-21(11-9-19)29-13-5-12-26-29/h3-13,18,20,24,30H,14-17H2,1-2H3,(H,27,31)/t20-,24+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118123985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).