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

C22H21N3O3 — CID 162652305

IUPACN-(3-methoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1cccc(NC(=O)N2CCOc3ccc(-c4ccncc4)cc3C2)c1
InChIInChI=1S/C22H21N3O3/c1-27-20-4-2-3-19(14-20)24-22(26)25-11-12-28-21-6-5-17(13-18(21)15-25)16-7-9-23-10-8-16/h2-10,13-14H,11-12,15H2,1H3,(H,24,26)
InChIKeyQQKXJOTZKDZBLN-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.18
Rot. Bonds3

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

N-(3-methoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 162652305) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID162652305
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-(3-methoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1cccc(NC(=O)N2CCOc3ccc(-c4ccncc4)cc3C2)c1
InChIInChI=1S/C22H21N3O3/c1-27-20-4-2-3-19(14-20)24-22(26)25-11-12-28-21-6-5-17(13-18(21)15-25)16-7-9-23-10-8-16/h2-10,13-14H,11-12,15H2,1H3,(H,24,26)
InChIKeyQQKXJOTZKDZBLN-UHFFFAOYSA-N
XLogP4.18
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[2-(Dimethylamino)ethoxy]-4-iodophenyl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea
CID 9893817
1-(2,4-Difluorophenyl)-3-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]urea
CID 11531074
1-(4-Tert-butylphenyl)-3-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]urea
CID 11560464
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea
CID 11611428
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-(4-methylphenyl)urea
CID 11675204
N-(3-chloro-4-pyridin-4-ylphenyl)-6-[2-(dimethylamino)ethoxy]-5-ethyl-2,3-dihydroindole-1-carboxamide
CID 44533346
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea
CID 68531926
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea
CID 68533683
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-phenylurea
CID 68533690
US9580449, Example A244
CID 71473900
US9580449, Example A270
CID 71473953
1-(3-Methoxy-4-pyridin-4-ylphenyl)-3-[(3-methylphenyl)methyl]imidazolidin-2-one
CID 118238884

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 162652305) is N-(3-methoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is COc1cccc(NC(=O)N2CCOc3ccc(-c4ccncc4)cc3C2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is QQKXJOTZKDZBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-27-20-4-2-3-19(14-20)24-22(26)25-11-12-28-21-6-5-17(13-18(21)15-25)16-7-9-23-10-8-16/h2-10,13-14H,11-12,15H2,1H3,(H,24,26).
What are the key properties of N-(3-methoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-(3-methoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 4.18, 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-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 162652305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).