(2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid

C16H17NO3 — CID 155346046

IUPAC(2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid
SMILESCC[C@@H]1CN(C(=O)O)Cc2ccc3ccccc3c2O1
InChIInChI=1S/C16H17NO3/c1-2-13-10-17(16(18)19)9-12-8-7-11-5-3-4-6-14(11)15(12)20-13/h3-8,13H,2,9-10H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyIUVDJXYCRKFVAC-CYBMUJFWSA-N
MW271.32 g/mol
LogP3.49
Rot. Bonds1

About (2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid

(2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid (PubChem CID 155346046) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid
PubChem CID155346046
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid
SMILESCC[C@@H]1CN(C(=O)O)Cc2ccc3ccccc3c2O1
InChIInChI=1S/C16H17NO3/c1-2-13-10-17(16(18)19)9-12-8-7-11-5-3-4-6-14(11)15(12)20-13/h3-8,13H,2,9-10H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyIUVDJXYCRKFVAC-CYBMUJFWSA-N
XLogP3.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid
CID 135122780
4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 143581340
2-ethylmorpholine-4-carboxylic acid
CID 121455686
2-phenyl-2,3-dihydrobenzo[g][1]benzofuran
CID 102323760
2-butoxy-2,3-dihydrobenzo[g][1]benzofuran
CID 71816977
2-phenyl-3,4-dihydro-2H-benzo[h]chromene
CID 15828390
1-[(2R)-2-ethyl-1,4-oxazepan-4-yl]-3-(1-hydroxynaphthalen-2-yl)propan-1-one
CID 125144462
(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone
CID 45176515
3H-benzo[g][1,2]benzodioxole
CID 54077713
3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine
CID 70796822
1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95284341
4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid
CID 144970977

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid?
The IUPAC name of (2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid (CID 155346046) is (2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid.
What is the SMILES notation for (2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid?
The canonical SMILES for (2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid is CC[C@@H]1CN(C(=O)O)Cc2ccc3ccccc3c2O1.
What is the InChIKey of (2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid?
The InChIKey is IUVDJXYCRKFVAC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-13-10-17(16(18)19)9-12-8-7-11-5-3-4-6-14(11)15(12)20-13/h3-8,13H,2,9-10H2,1H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid?
(2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid is sourced from PubChem (CID 155346046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).