2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C20H23F3N4O2 — CID 136665498

IUPAC2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)16-4-2-1-3-14(16)13-26-7-5-15-17(6-8-26)24-19(25-18(15)28)27-9-11-29-12-10-27/h1-4H,5-13H2,(H,24,25,28)
InChIKeyJDLFIWYMRZOIFJ-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.23
Rot. Bonds3

About 2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665498) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665498
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)16-4-2-1-3-14(16)13-26-7-5-15-17(6-8-26)24-19(25-18(15)28)27-9-11-29-12-10-27/h1-4H,5-13H2,(H,24,25,28)
InChIKeyJDLFIWYMRZOIFJ-UHFFFAOYSA-N
XLogP2.23
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665498) is 2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1ccccc1C(F)(F)F)CC2.
What is the InChIKey of 2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is JDLFIWYMRZOIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c21-20(22,23)16-4-2-1-3-14(16)13-26-7-5-15-17(6-8-26)24-19(25-18(15)28)27-9-11-29-12-10-27/h1-4H,5-13H2,(H,24,25,28).
What are the key properties of 2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 408.42 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).