7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C16H19N3O3 — CID 136545789

IUPAC7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc2c(c1)CN(Cc1ccnc(OC)n1)CCO2
InChIInChI=1S/C16H19N3O3/c1-20-14-3-4-15-12(9-14)10-19(7-8-22-15)11-13-5-6-17-16(18-13)21-2/h3-6,9H,7-8,10-11H2,1-2H3
InChIKeyATEACYOWQKNOSE-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.89
Rot. Bonds4

About 7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 136545789) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID136545789
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc2c(c1)CN(Cc1ccnc(OC)n1)CCO2
InChIInChI=1S/C16H19N3O3/c1-20-14-3-4-15-12(9-14)10-19(7-8-22-15)11-13-5-6-17-16(18-13)21-2/h3-6,9H,7-8,10-11H2,1-2H3
InChIKeyATEACYOWQKNOSE-UHFFFAOYSA-N
XLogP1.89
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
CID 167923945
4-[(4-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42363593
2-methoxy-4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]pyrimidine
CID 163258830
2-[4-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 45245551
(2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
CID 42340175
5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile
CID 138048050
3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 166236260
7-(morpholin-4-ylmethyl)-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465228
4-[(3-ethyl-3-methoxypyrrolidin-1-yl)methyl]-2-methoxypyrimidine
CID 163258541
7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56750336
(1R)-2-phenyl-1-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42166084
4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine
CID 110456823

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 136545789) is 7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc2c(c1)CN(Cc1ccnc(OC)n1)CCO2.
What is the InChIKey of 7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is ATEACYOWQKNOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-20-14-3-4-15-12(9-14)10-19(7-8-22-15)11-13-5-6-17-16(18-13)21-2/h3-6,9H,7-8,10-11H2,1-2H3.
What are the key properties of 7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 301.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[(2-methoxypyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 136545789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).