1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine

C17H19N3O — CID 97276775

IUPAC1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
SMILESC[C@@H]1CCCN1c1ncnc2c1Cc1ccccc1OC2
InChIInChI=1S/C17H19N3O/c1-12-5-4-8-20(12)17-14-9-13-6-2-3-7-16(13)21-10-15(14)18-11-19-17/h2-3,6-7,11-12H,4-5,8-10H2,1H3/t12-/m1/s1
InChIKeyZLHUATWJDFYPBG-GFCCVEGCSA-N
MW281.36 g/mol
LogP2.95
Rot. Bonds1

About 1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine

1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine (PubChem CID 97276775) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
PubChem CID97276775
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
SMILESC[C@@H]1CCCN1c1ncnc2c1Cc1ccccc1OC2
InChIInChI=1S/C17H19N3O/c1-12-5-4-8-20(12)17-14-9-13-6-2-3-7-16(13)21-10-15(14)18-11-19-17/h2-3,6-7,11-12H,4-5,8-10H2,1H3/t12-/m1/s1
InChIKeyZLHUATWJDFYPBG-GFCCVEGCSA-N
XLogP2.95
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine with MolForge

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Related Compounds

1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
CID 72935091
3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide
CID 97285677
2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol
CID 74238080
N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide
CID 97454740
4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide
CID 72892773
1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol
CID 72868902
4-(2-methylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 67251949
1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol
CID 72862851
6-methyl-4-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 95145907
4-(2-methylpiperidin-1-yl)-6-phenylsulfanylpyrimidin-5-amine
CID 19140155
N-[(1-ethylpyrazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 74235871
N-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 72883755

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
The IUPAC name of 1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine (CID 97276775) is 1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine.
What is the SMILES notation for 1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
The canonical SMILES for 1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine is C[C@@H]1CCCN1c1ncnc2c1Cc1ccccc1OC2.
What is the InChIKey of 1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
The InChIKey is ZLHUATWJDFYPBG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N3O/c1-12-5-4-8-20(12)17-14-9-13-6-2-3-7-16(13)21-10-15(14)18-11-19-17/h2-3,6-7,11-12H,4-5,8-10H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine has a molecular weight of 281.36 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine is sourced from PubChem (CID 97276775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).