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

C18H20N4O2 — CID 97454740

IUPACN-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2ncnc3c2Cc2ccccc2OC3)C1
InChIInChI=1S/C18H20N4O2/c1-12(23)21-14-6-7-22(9-14)18-15-8-13-4-2-3-5-17(13)24-10-16(15)19-11-20-18/h2-5,11,14H,6-10H2,1H3,(H,21,23)/t14-/m1/s1
InChIKeyICDWPBMYPDAELC-CQSZACIVSA-N
MW324.38 g/mol
LogP1.67
Rot. Bonds2

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

N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide (PubChem CID 97454740) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide
PubChem CID97454740
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC NameN-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2ncnc3c2Cc2ccccc2OC3)C1
InChIInChI=1S/C18H20N4O2/c1-12(23)21-14-6-7-22(9-14)18-15-8-13-4-2-3-5-17(13)24-10-16(15)19-11-20-18/h2-5,11,14H,6-10H2,1H3,(H,21,23)/t14-/m1/s1
InChIKeyICDWPBMYPDAELC-CQSZACIVSA-N
XLogP1.67
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide with MolForge

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Related Compounds

N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide
CID 72851858
4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide
CID 72892773
2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol
CID 74238080
3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide
CID 97285677
1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
CID 72935091
N-[1-[6-(3-acetamidopyrrolidin-1-yl)-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 138033621
1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
CID 97276775
N-[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 138031313
N-[1-(5-methoxyquinazolin-4-yl)piperidin-3-yl]acetamide
CID 138042775
N-[(3S)-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 97146633
N-[(3S)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 95127459
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide (CID 97454740) is N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(c2ncnc3c2Cc2ccccc2OC3)C1.
What is the InChIKey of N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is ICDWPBMYPDAELC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12(23)21-14-6-7-22(9-14)18-15-8-13-4-2-3-5-17(13)24-10-16(15)19-11-20-18/h2-5,11,14H,6-10H2,1H3,(H,21,23)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide?
N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 324.38 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 97454740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).