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

C21H20N2O3 — CID 97007354

IUPAC1-methyl-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]pyridine-3-carboxamide
SMILESCn1cc(C(=O)N[C@@H]2CCCOc3c2ccc2ccccc32)ccc1=O
InChIInChI=1S/C21H20N2O3/c1-23-13-15(9-11-19(23)24)21(25)22-18-7-4-12-26-20-16-6-3-2-5-14(16)8-10-17(18)20/h2-3,5-6,8-11,13,18H,4,7,12H2,1H3,(H,22,25)/t18-/m1/s1
InChIKeyZDYDGFOYERIMOV-GOSISDBHSA-N
MW348.40 g/mol
LogP3.18
Rot. Bonds2

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

1-methyl-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]pyridine-3-carboxamide (PubChem CID 97007354) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-methyl-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]pyridine-3-carboxamide
PubChem CID97007354
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name1-methyl-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]pyridine-3-carboxamide
SMILESCn1cc(C(=O)N[C@@H]2CCCOc3c2ccc2ccccc32)ccc1=O
InChIInChI=1S/C21H20N2O3/c1-23-13-15(9-11-19(23)24)21(25)22-18-7-4-12-26-20-16-6-3-2-5-14(16)8-10-17(18)20/h2-3,5-6,8-11,13,18H,4,7,12H2,1H3,(H,22,25)/t18-/m1/s1
InChIKeyZDYDGFOYERIMOV-GOSISDBHSA-N
XLogP3.18
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]pyridine-3-carboxamide?
The IUPAC name of 1-methyl-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]pyridine-3-carboxamide (CID 97007354) is 1-methyl-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for 1-methyl-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]pyridine-3-carboxamide?
The canonical SMILES for 1-methyl-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]pyridine-3-carboxamide is Cn1cc(C(=O)N[C@@H]2CCCOc3c2ccc2ccccc32)ccc1=O.
What is the InChIKey of 1-methyl-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]pyridine-3-carboxamide?
The InChIKey is ZDYDGFOYERIMOV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-23-13-15(9-11-19(23)24)21(25)22-18-7-4-12-26-20-16-6-3-2-5-14(16)8-10-17(18)20/h2-3,5-6,8-11,13,18H,4,7,12H2,1H3,(H,22,25)/t18-/m1/s1.
What are the key properties of 1-methyl-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]pyridine-3-carboxamide?
1-methyl-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]pyridine-3-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxo-N-[(5R)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 97007354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).