8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

C19H23N3O3 — CID 128857558

IUPAC8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1ccncc1C)C2
InChIInChI=1S/C19H23N3O3/c1-13-10-20-8-7-16(13)21-18(23)22-11-14-5-6-15(24-4)9-17(14)25-19(2,3)12-22/h5-10H,11-12H2,1-4H3,(H,20,21,23)
InChIKeyDKCRXUSJTADZJO-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.60
Rot. Bonds2

About 8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (PubChem CID 128857558) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
PubChem CID128857558
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1ccncc1C)C2
InChIInChI=1S/C19H23N3O3/c1-13-10-20-8-7-16(13)21-18(23)22-11-14-5-6-15(24-4)9-17(14)25-19(2,3)12-22/h5-10H,11-12H2,1-4H3,(H,20,21,23)
InChIKeyDKCRXUSJTADZJO-UHFFFAOYSA-N
XLogP3.60
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (CID 128857558) is 8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is COc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1ccncc1C)C2.
What is the InChIKey of 8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The InChIKey is DKCRXUSJTADZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-10-20-8-7-16(13)21-18(23)22-11-14-5-6-15(24-4)9-17(14)25-19(2,3)12-22/h5-10H,11-12H2,1-4H3,(H,20,21,23).
What are the key properties of 8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 128857558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).