N-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C23H23N3O3 — CID 162664539

IUPACN-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1cccc(NC(=O)N2CCOc3ccc(-c4ccnc(C)c4)cc3C2)c1
InChIInChI=1S/C23H23N3O3/c1-16-12-18(8-9-24-16)17-6-7-22-19(13-17)15-26(10-11-29-22)23(27)25-20-4-3-5-21(14-20)28-2/h3-9,12-14H,10-11,15H2,1-2H3,(H,25,27)
InChIKeyHPGNBQKHRDGHKC-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.49
Rot. Bonds3

About N-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 162664539) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID162664539
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC NameN-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1cccc(NC(=O)N2CCOc3ccc(-c4ccnc(C)c4)cc3C2)c1
InChIInChI=1S/C23H23N3O3/c1-16-12-18(8-9-24-16)17-6-7-22-19(13-17)15-26(10-11-29-22)23(27)25-20-4-3-5-21(14-20)28-2/h3-9,12-14H,10-11,15H2,1-2H3,(H,25,27)
InChIKeyHPGNBQKHRDGHKC-UHFFFAOYSA-N
XLogP4.49
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 162664539) is N-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is COc1cccc(NC(=O)N2CCOc3ccc(-c4ccnc(C)c4)cc3C2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is HPGNBQKHRDGHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-16-12-18(8-9-24-16)17-6-7-22-19(13-17)15-26(10-11-29-22)23(27)25-20-4-3-5-21(14-20)28-2/h3-9,12-14H,10-11,15H2,1-2H3,(H,25,27).
What are the key properties of N-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 162664539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).