4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide

C17H18N4O3 — CID 72892773

IUPAC4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide
SMILESNC(=O)C1CN(c2ncnc3c2Cc2ccccc2OC3)CCO1
InChIInChI=1S/C17H18N4O3/c18-16(22)15-8-21(5-6-23-15)17-12-7-11-3-1-2-4-14(11)24-9-13(12)19-10-20-17/h1-4,10,15H,5-9H2,(H2,18,22)
InChIKeyODPDGMGEKDXCLA-UHFFFAOYSA-N
MW326.36 g/mol
LogP0.65
Rot. Bonds2

About 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide

4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide (PubChem CID 72892773) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide.

Molecular Properties

Compound Name4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide
PubChem CID72892773
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide
SMILESNC(=O)C1CN(c2ncnc3c2Cc2ccccc2OC3)CCO1
InChIInChI=1S/C17H18N4O3/c18-16(22)15-8-21(5-6-23-15)17-12-7-11-3-1-2-4-14(11)24-9-13(12)19-10-20-17/h1-4,10,15H,5-9H2,(H2,18,22)
InChIKeyODPDGMGEKDXCLA-UHFFFAOYSA-N
XLogP0.65
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide
CID 97285677
N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide
CID 97454740
2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol
CID 74238080
1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
CID 72935091
1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
CID 97276775
4-(3-methylquinoxalin-2-yl)morpholine-2-carboxamide
CID 49432754
4-quinolin-2-ylmorpholine-2-carboxamide
CID 133278543
methyl 4-(5,6,7,8-tetrahydroquinazolin-4-yl)morpholine-2-carboxylate
CID 81005732
[(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
4-(2-thiophen-2-ylquinazolin-4-yl)morpholine-2-carboxamide
CID 49432802
1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol
CID 72868902

Frequently Asked Questions

What is the IUPAC name of 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide?
The IUPAC name of 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide (CID 72892773) is 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide.
What is the SMILES notation for 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide?
The canonical SMILES for 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide is NC(=O)C1CN(c2ncnc3c2Cc2ccccc2OC3)CCO1.
What is the InChIKey of 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide?
The InChIKey is ODPDGMGEKDXCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c18-16(22)15-8-21(5-6-23-15)17-12-7-11-3-1-2-4-14(11)24-9-13(12)19-10-20-17/h1-4,10,15H,5-9H2,(H2,18,22).
What are the key properties of 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide?
4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide is sourced from PubChem (CID 72892773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).