1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one

C21H26N4O2 — CID 72928158

IUPAC1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one
SMILESCCCCN1CCN(c2nc(C)nc3c2Cc2ccccc2OC3)CC1=O
InChIInChI=1S/C21H26N4O2/c1-3-4-9-24-10-11-25(13-20(24)26)21-17-12-16-7-5-6-8-19(16)27-14-18(17)22-15(2)23-21/h5-8H,3-4,9-14H2,1-2H3
InChIKeyDKVIZQKMVOYSQV-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.72
Rot. Bonds4

About 1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one

1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one (PubChem CID 72928158) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one.

Molecular Properties

Compound Name1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one
PubChem CID72928158
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one
SMILESCCCCN1CCN(c2nc(C)nc3c2Cc2ccccc2OC3)CC1=O
InChIInChI=1S/C21H26N4O2/c1-3-4-9-24-10-11-25(13-20(24)26)21-17-12-16-7-5-6-8-19(16)27-14-18(17)22-15(2)23-21/h5-8H,3-4,9-14H2,1-2H3
InChIKeyDKVIZQKMVOYSQV-UHFFFAOYSA-N
XLogP2.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one with MolForge

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Related Compounds

4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide
CID 72845078
1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol
CID 72868902
N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide
CID 72851858
4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one
CID 72920782
[(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol
CID 97437352
[4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol
CID 72868545
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride
CID 154900347
N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 72911909
1-(2-methoxyethyl)-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-2-one
CID 133462296
N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide
CID 72876762
1-butyl-4-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-2-one
CID 56907344
(2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide
CID 72873731

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one?
The IUPAC name of 1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one (CID 72928158) is 1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one.
What is the SMILES notation for 1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one?
The canonical SMILES for 1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one is CCCCN1CCN(c2nc(C)nc3c2Cc2ccccc2OC3)CC1=O.
What is the InChIKey of 1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one?
The InChIKey is DKVIZQKMVOYSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-3-4-9-24-10-11-25(13-20(24)26)21-17-12-16-7-5-6-8-19(16)27-14-18(17)22-15(2)23-21/h5-8H,3-4,9-14H2,1-2H3.
What are the key properties of 1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one?
1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one has a molecular weight of 366.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one is sourced from PubChem (CID 72928158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).