benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate

C18H19NO2 — CID 155410093

IUPACbenzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2c(c1)CCCNC2
InChIInChI=1S/C18H19NO2/c20-18(21-13-14-5-2-1-3-6-14)16-8-9-17-12-19-10-4-7-15(17)11-16/h1-3,5-6,8-9,11,19H,4,7,10,12-13H2
InChIKeyOCFWMQQPXINVNR-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.08
Rot. Bonds3

About benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate

benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate (PubChem CID 155410093) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate.

Molecular Properties

Compound Namebenzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate
PubChem CID155410093
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Namebenzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2c(c1)CCCNC2
InChIInChI=1S/C18H19NO2/c20-18(21-13-14-5-2-1-3-6-14)16-8-9-17-12-19-10-4-7-15(17)11-16/h1-3,5-6,8-9,11,19H,4,7,10,12-13H2
InChIKeyOCFWMQQPXINVNR-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 82806181
(3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 103999589
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010500
benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 170318468
benzyl benzoate;pyrrolidin-2-one
CID 159513468
bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate
CID 158419480
benzyl 3-amino-4-piperazin-1-ylbenzoate
CID 174469853
benzyl 2-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)acetate;benzyl 2-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)acetate;methanol
CID 160952058
2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate
CID 22451986
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
benzyl benzoate
CID 2345
benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate
CID 90254651

Frequently Asked Questions

What is the IUPAC name of benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate?
The IUPAC name of benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate (CID 155410093) is benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate.
What is the SMILES notation for benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate?
The canonical SMILES for benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate is O=C(OCc1ccccc1)c1ccc2c(c1)CCCNC2.
What is the InChIKey of benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate?
The InChIKey is OCFWMQQPXINVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c20-18(21-13-14-5-2-1-3-6-14)16-8-9-17-12-19-10-4-7-15(17)11-16/h1-3,5-6,8-9,11,19H,4,7,10,12-13H2.
What are the key properties of benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate?
benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate is sourced from PubChem (CID 155410093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).