N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide

C19H17NO2 — CID 90829368

IUPACN-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide
SMILESC#CCN(C)C(=O)C1Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C19H17NO2/c1-3-12-20(2)19(21)16-13-14-8-4-6-10-17(14)22-18-11-7-5-9-15(16)18/h1,4-11,16H,12-13H2,2H3
InChIKeyVISDLRQUFAHBJK-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.21
Rot. Bonds2

About N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide

N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide (PubChem CID 90829368) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide.

Molecular Properties

Compound NameN-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide
PubChem CID90829368
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC NameN-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide
SMILESC#CCN(C)C(=O)C1Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C19H17NO2/c1-3-12-20(2)19(21)16-13-14-8-4-6-10-17(14)22-18-11-7-5-9-15(16)18/h1,4-11,16H,12-13H2,2H3
InChIKeyVISDLRQUFAHBJK-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide?
The IUPAC name of N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide (CID 90829368) is N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide.
What is the SMILES notation for N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide?
The canonical SMILES for N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide is C#CCN(C)C(=O)C1Cc2ccccc2Oc2ccccc21.
What is the InChIKey of N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide?
The InChIKey is VISDLRQUFAHBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-3-12-20(2)19(21)16-13-14-8-4-6-10-17(14)22-18-11-7-5-9-15(16)18/h1,4-11,16H,12-13H2,2H3.
What are the key properties of N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide?
N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide is sourced from PubChem (CID 90829368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).