(2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H20N6O4 — CID 8947302

IUPAC(2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)Cn2nnc(COc3ccccc3)n2)c2ccccc2O1
InChIInChI=1S/C20H20N6O4/c1-21-20(28)17-11-25(15-9-5-6-10-16(15)30-17)19(27)12-26-23-18(22-24-26)13-29-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,21,28)/t17-/m1/s1
InChIKeyLBSZRLKZJMEZEP-QGZVFWFLSA-N
MW408.42 g/mol
LogP0.79
Rot. Bonds6

About (2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8947302) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is (2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8947302
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name(2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)Cn2nnc(COc3ccccc3)n2)c2ccccc2O1
InChIInChI=1S/C20H20N6O4/c1-21-20(28)17-11-25(15-9-5-6-10-16(15)30-17)19(27)12-26-23-18(22-24-26)13-29-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,21,28)/t17-/m1/s1
InChIKeyLBSZRLKZJMEZEP-QGZVFWFLSA-N
XLogP0.79
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-methyl-4-(4-phenylmethoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945926
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945725
(2S)-4-[4-(4-methoxyphenoxy)butanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946726
4-[2-(3-chlorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46570720
1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone
CID 94015122
4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 133185734
(2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946255
(2S)-4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945493
(2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945798
(2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946258

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8947302) is (2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(C(=O)Cn2nnc(COc3ccccc3)n2)c2ccccc2O1.
What is the InChIKey of (2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LBSZRLKZJMEZEP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-21-20(28)17-11-25(15-9-5-6-10-16(15)30-17)19(27)12-26-23-18(22-24-26)13-29-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,21,28)/t17-/m1/s1.
What are the key properties of (2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8947302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).