2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide

C22H23ClN2O3 — CID 11855647

IUPAC2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide
SMILESCC(C)(C)C#Cc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](CO)N3)c(Cl)c1
InChIInChI=1S/C22H23ClN2O3/c1-22(2,3)9-8-14-4-6-17(18(23)10-14)21(27)25-15-5-7-19-20(11-15)28-13-16(12-26)24-19/h4-7,10-11,16,24,26H,12-13H2,1-3H3,(H,25,27)/t16-/m1/s1
InChIKeyRUELBWUDNVBKJL-MRXNPFEDSA-N
MW398.89 g/mol
LogP4.16
Rot. Bonds3

About 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide

2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide (PubChem CID 11855647) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide
PubChem CID11855647
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide
SMILESCC(C)(C)C#Cc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](CO)N3)c(Cl)c1
InChIInChI=1S/C22H23ClN2O3/c1-22(2,3)9-8-14-4-6-17(18(23)10-14)21(27)25-15-5-7-19-20(11-15)28-13-16(12-26)24-19/h4-7,10-11,16,24,26H,12-13H2,1-3H3,(H,25,27)/t16-/m1/s1
InChIKeyRUELBWUDNVBKJL-MRXNPFEDSA-N
XLogP4.16
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 76615025
2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68704554
2-chloro-N-(4-cyanophenyl)-4-methylbenzamide
CID 885545
1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one
CID 176611690
N-(1,3-benzodioxol-5-yl)-2-chloro-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 92679696
2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide
CID 40887786
2-chloro-4-(dimethylcarbamoylamino)-N-(2-ethylpyrimidin-5-yl)benzamide
CID 138044558
2,4-dichloro-N-(2,3-dihydro-1H-indol-5-yl)benzamide
CID 63252988
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65311034
3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 84626822
4-amino-N-(4-tert-butylphenyl)-2-chlorobenzamide
CID 28748853
4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chloro-N-methylbenzamide
CID 119742671

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide?
The IUPAC name of 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide (CID 11855647) is 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide.
What is the SMILES notation for 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide?
The canonical SMILES for 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide is CC(C)(C)C#Cc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](CO)N3)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide?
The InChIKey is RUELBWUDNVBKJL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-22(2,3)9-8-14-4-6-17(18(23)10-14)21(27)25-15-5-7-19-20(11-15)28-13-16(12-26)24-19/h4-7,10-11,16,24,26H,12-13H2,1-3H3,(H,25,27)/t16-/m1/s1.
What are the key properties of 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide?
2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide has a molecular weight of 398.89 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide is sourced from PubChem (CID 11855647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).