(4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C22H20N4O3 — CID 123407298

IUPAC(4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESN#Cc1ccc(COC(=O)Cc2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)cc1
InChIInChI=1S/C22H20N4O3/c23-11-16-1-3-17(4-2-16)14-29-22(27)10-18-5-6-21-20(9-18)26(7-8-28-21)13-19-12-24-15-25-19/h1-6,9,12,15H,7-8,10,13-14H2,(H,24,25)
InChIKeyFBGQQVIPSXKEQL-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.97
Rot. Bonds6

About (4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

(4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 123407298) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID123407298
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESN#Cc1ccc(COC(=O)Cc2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)cc1
InChIInChI=1S/C22H20N4O3/c23-11-16-1-3-17(4-2-16)14-29-22(27)10-18-5-6-21-20(9-18)26(7-8-28-21)13-19-12-24-15-25-19/h1-6,9,12,15H,7-8,10,13-14H2,(H,24,25)
InChIKeyFBGQQVIPSXKEQL-UHFFFAOYSA-N
XLogP2.97
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate with MolForge

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Related Compounds

6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134806476
N-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134805830
3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134808198
N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134809181
N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134809501
8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
CID 23729436
7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
CID 68280678
2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde
CID 123205710
methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 123762245
6-(2-fluoro-3,4-dihydropyridin-5-yl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
CID 163874498
4-(4-fluorobenzyl)-N~6~-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
CID 53023924
methyl 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 123369565

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of (4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 123407298) is (4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for (4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is N#Cc1ccc(COC(=O)Cc2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is FBGQQVIPSXKEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c23-11-16-1-3-17(4-2-16)14-29-22(27)10-18-5-6-21-20(9-18)26(7-8-28-21)13-19-12-24-15-25-19/h1-6,9,12,15H,7-8,10,13-14H2,(H,24,25).
What are the key properties of (4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
(4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 388.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 123407298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).