(3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide

C20H22N2O3 — CID 97084322

IUPAC(3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide
SMILESO=C1CC[C@@H](C(=O)N[C@@H]2CCCOc3c2ccc2ccccc32)CN1
InChIInChI=1S/C20H22N2O3/c23-18-10-8-14(12-21-18)20(24)22-17-6-3-11-25-19-15-5-2-1-4-13(15)7-9-16(17)19/h1-2,4-5,7,9,14,17H,3,6,8,10-12H2,(H,21,23)(H,22,24)/t14-,17-/m1/s1
InChIKeyZQOYELKYEJAXTD-RHSMWYFYSA-N
MW338.41 g/mol
LogP2.70
Rot. Bonds2

About (3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide

(3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide (PubChem CID 97084322) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide
PubChem CID97084322
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide
SMILESO=C1CC[C@@H](C(=O)N[C@@H]2CCCOc3c2ccc2ccccc32)CN1
InChIInChI=1S/C20H22N2O3/c23-18-10-8-14(12-21-18)20(24)22-17-6-3-11-25-19-15-5-2-1-4-13(15)7-9-16(17)19/h1-2,4-5,7,9,14,17H,3,6,8,10-12H2,(H,21,23)(H,22,24)/t14-,17-/m1/s1
InChIKeyZQOYELKYEJAXTD-RHSMWYFYSA-N
XLogP2.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide with MolForge

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Related Compounds

6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide
CID 71880749
1-methyl-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]pyridine-3-carboxamide
CID 97007354
(5S)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol
CID 79014244
N-(5-amino-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidine-3-carboxamide
CID 83192047
4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674707
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677
N-(6-oxopiperidin-3-yl)naphthalene-1-carboxamide
CID 62491603
N-(2-iodophenyl)-6-oxopiperidine-3-carboxamide
CID 78281148
6-oxo-N-(5-oxopyrrolidin-3-yl)piperidine-3-carboxamide
CID 104580966
N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110478605
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)piperidine-4-carboxamide
CID 119301911
(3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide
CID 95309657

Frequently Asked Questions

What is the IUPAC name of (3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide (CID 97084322) is (3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide is O=C1CC[C@@H](C(=O)N[C@@H]2CCCOc3c2ccc2ccccc32)CN1.
What is the InChIKey of (3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide?
The InChIKey is ZQOYELKYEJAXTD-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-18-10-8-14(12-21-18)20(24)22-17-6-3-11-25-19-15-5-2-1-4-13(15)7-9-16(17)19/h1-2,4-5,7,9,14,17H,3,6,8,10-12H2,(H,21,23)(H,22,24)/t14-,17-/m1/s1.
What are the key properties of (3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide?
(3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]piperidine-3-carboxamide is sourced from PubChem (CID 97084322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).