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

C25H28N4O2 — CID 126492021

IUPACN-(1-ethylcyclobutyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCC1(NC(=O)C2CN(Cc3ccc(-n4cccn4)cc3)c3ccccc3O2)CCC1
InChIInChI=1S/C25H28N4O2/c1-2-25(13-5-14-25)27-24(30)23-18-28(21-7-3-4-8-22(21)31-23)17-19-9-11-20(12-10-19)29-16-6-15-26-29/h3-4,6-12,15-16,23H,2,5,13-14,17-18H2,1H3,(H,27,30)
InChIKeyMYMRQSUOHDVYPW-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.09
Rot. Bonds6

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

N-(1-ethylcyclobutyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 126492021) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-(1-ethylcyclobutyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(1-ethylcyclobutyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID126492021
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-(1-ethylcyclobutyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCC1(NC(=O)C2CN(Cc3ccc(-n4cccn4)cc3)c3ccccc3O2)CCC1
InChIInChI=1S/C25H28N4O2/c1-2-25(13-5-14-25)27-24(30)23-18-28(21-7-3-4-8-22(21)31-23)17-19-9-11-20(12-10-19)29-16-6-15-26-29/h3-4,6-12,15-16,23H,2,5,13-14,17-18H2,1H3,(H,27,30)
InChIKeyMYMRQSUOHDVYPW-UHFFFAOYSA-N
XLogP4.09
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate
CID 118123983
N-[(2S)-1-hydroxypropan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124000
N-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124054
N-(2-hydroxycyclohexyl)-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 123522396
4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124140
4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118123957
(2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124141
5-[(4-pyrazol-1-ylphenyl)methyl]-8-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid
CID 166282955
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 97201636
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 70736931
(2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94143734

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylcyclobutyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(1-ethylcyclobutyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 126492021) is N-(1-ethylcyclobutyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(1-ethylcyclobutyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(1-ethylcyclobutyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCC1(NC(=O)C2CN(Cc3ccc(-n4cccn4)cc3)c3ccccc3O2)CCC1.
What is the InChIKey of N-(1-ethylcyclobutyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MYMRQSUOHDVYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-2-25(13-5-14-25)27-24(30)23-18-28(21-7-3-4-8-22(21)31-23)17-19-9-11-20(12-10-19)29-16-6-15-26-29/h3-4,6-12,15-16,23H,2,5,13-14,17-18H2,1H3,(H,27,30).
What are the key properties of N-(1-ethylcyclobutyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(1-ethylcyclobutyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylcyclobutyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 126492021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).