methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate

C24H22N2O5 — CID 166389659

IUPACmethyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(NC(=O)Cc1ccc3cc(O)ccc3c1)C(=O)N2
InChIInChI=1S/C24H22N2O5/c1-31-24(30)18-6-8-20-17(12-18)5-9-21(23(29)26-20)25-22(28)11-14-2-3-16-13-19(27)7-4-15(16)10-14/h2-4,6-8,10,12-13,21,27H,5,9,11H2,1H3,(H,25,28)(H,26,29)
InChIKeyNHNJSLSRHLZGAS-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.94
Rot. Bonds4

About methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate

methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate (PubChem CID 166389659) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
PubChem CID166389659
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namemethyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(NC(=O)Cc1ccc3cc(O)ccc3c1)C(=O)N2
InChIInChI=1S/C24H22N2O5/c1-31-24(30)18-6-8-20-17(12-18)5-9-21(23(29)26-20)25-22(28)11-14-2-3-16-13-19(27)7-4-15(16)10-14/h2-4,6-8,10,12-13,21,27H,5,9,11H2,1H3,(H,25,28)(H,26,29)
InChIKeyNHNJSLSRHLZGAS-UHFFFAOYSA-N
XLogP2.94
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
The IUPAC name of methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate (CID 166389659) is methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate.
What is the SMILES notation for methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
The canonical SMILES for methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate is COC(=O)c1ccc2c(c1)CCC(NC(=O)Cc1ccc3cc(O)ccc3c1)C(=O)N2.
What is the InChIKey of methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
The InChIKey is NHNJSLSRHLZGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-31-24(30)18-6-8-20-17(12-18)5-9-21(23(29)26-20)25-22(28)11-14-2-3-16-13-19(27)7-4-15(16)10-14/h2-4,6-8,10,12-13,21,27H,5,9,11H2,1H3,(H,25,28)(H,26,29).
What are the key properties of methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate is sourced from PubChem (CID 166389659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).