N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide

C20H24N4O2 — CID 72851858

IUPACN-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2nc(C)nc3c2Cc2ccccc2OC3)CC1
InChIInChI=1S/C20H24N4O2/c1-13-21-18-12-26-19-6-4-3-5-15(19)11-17(18)20(22-13)24-9-7-16(8-10-24)23-14(2)25/h3-6,16H,7-12H2,1-2H3,(H,23,25)
InChIKeyATLHPZIOQJLBLT-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.37
Rot. Bonds2

About N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide

N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide (PubChem CID 72851858) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide
PubChem CID72851858
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC NameN-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2nc(C)nc3c2Cc2ccccc2OC3)CC1
InChIInChI=1S/C20H24N4O2/c1-13-21-18-12-26-19-6-4-3-5-15(19)11-17(18)20(22-13)24-9-7-16(8-10-24)23-14(2)25/h3-6,16H,7-12H2,1-2H3,(H,23,25)
InChIKeyATLHPZIOQJLBLT-UHFFFAOYSA-N
XLogP2.37
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol
CID 72868902
N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide
CID 97454740
4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide
CID 72845078
N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide
CID 72876762
[(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol
CID 97437352
1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one
CID 72928158
4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one
CID 72920782
(2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide
CID 72873731
[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea
CID 133461617
2-methyl-N-[1-(2,5,6-trimethylpyrimidin-4-yl)piperidin-4-yl]benzamide
CID 136511678
N-(1-phenylpiperidin-4-yl)acetamide;hydrochloride
CID 155657873
N-[1-(2-pyridin-4-ylquinazolin-4-yl)piperidin-4-yl]acetamide
CID 49431018

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide?
The IUPAC name of N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide (CID 72851858) is N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide is CC(=O)NC1CCN(c2nc(C)nc3c2Cc2ccccc2OC3)CC1.
What is the InChIKey of N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide?
The InChIKey is ATLHPZIOQJLBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-13-21-18-12-26-19-6-4-3-5-15(19)11-17(18)20(22-13)24-9-7-16(8-10-24)23-14(2)25/h3-6,16H,7-12H2,1-2H3,(H,23,25).
What are the key properties of N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide?
N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide has a molecular weight of 352.44 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide is sourced from PubChem (CID 72851858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).