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

C20H23F3N4O2 — CID 136665499

IUPAC2-morpholin-4-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)15-3-1-2-14(12-15)13-26-6-4-16-17(5-7-26)24-19(25-18(16)28)27-8-10-29-11-9-27/h1-3,12H,4-11,13H2,(H,24,25,28)
InChIKeyVNHFKBAJQWCUHA-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.23
Rot. Bonds3

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

2-morpholin-4-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665499) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-morpholin-4-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-morpholin-4-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665499
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name2-morpholin-4-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)15-3-1-2-14(12-15)13-26-6-4-16-17(5-7-26)24-19(25-18(16)28)27-8-10-29-11-9-27/h1-3,12H,4-11,13H2,(H,24,25,28)
InChIKeyVNHFKBAJQWCUHA-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-[[3-(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-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665499) is 2-morpholin-4-yl-7-[[3-(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-[[3-(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-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 2-morpholin-4-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is VNHFKBAJQWCUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c21-20(22,23)15-3-1-2-14(12-15)13-26-6-4-16-17(5-7-26)24-19(25-18(16)28)27-8-10-29-11-9-27/h1-3,12H,4-11,13H2,(H,24,25,28).
What are the key properties of 2-morpholin-4-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-morpholin-4-yl-7-[[3-(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-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).