(5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

C18H23N3O3 — CID 164634614

IUPAC(5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCc1nn(C(C)C)cc1CN1CCOc2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C18H23N3O3/c1-12(2)21-11-14(13(3)19-21)10-20-8-9-24-16-7-5-4-6-15(16)17(20)18(22)23/h4-7,11-12,17H,8-10H2,1-3H3,(H,22,23)/t17-/m1/s1
InChIKeyNSEYKQXFNMZXCC-QGZVFWFLSA-N
MW329.40 g/mol
LogP2.79
Rot. Bonds4

About (5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

(5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 164634614) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name(5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID164634614
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCc1nn(C(C)C)cc1CN1CCOc2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C18H23N3O3/c1-12(2)21-11-14(13(3)19-21)10-20-8-9-24-16-7-5-4-6-15(16)17(20)18(22)23/h4-7,11-12,17H,8-10H2,1-3H3,(H,22,23)/t17-/m1/s1
InChIKeyNSEYKQXFNMZXCC-QGZVFWFLSA-N
XLogP2.79
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

ethyl N-methyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}glycinate
CID 23724044
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CID 45165736
4-[2-(1-Cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid
CID 71567643
Methyl 2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]acetate
CID 134611925
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45166471
3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]propanamide
CID 91910061
4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45167187
3-(4-acetyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methylpropanamide
CID 91921096
4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 45210331
(1,3,5-Trimethylpyrazol-4-yl) 2-(2-methoxyphenyl)acetate
CID 72126488
(2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid
CID 97189990
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Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of (5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (CID 164634614) is (5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for (5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for (5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is Cc1nn(C(C)C)cc1CN1CCOc2ccccc2[C@@H]1C(=O)O.
What is the InChIKey of (5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is NSEYKQXFNMZXCC-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12(2)21-11-14(13(3)19-21)10-20-8-9-24-16-7-5-4-6-15(16)17(20)18(22)23/h4-7,11-12,17H,8-10H2,1-3H3,(H,22,23)/t17-/m1/s1.
What are the key properties of (5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
(5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 164634614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).