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

C19H22F2N4O2 — CID 136665816

IUPAC7-[(3,4-difluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C19H22F2N4O2/c20-15-2-1-13(11-16(15)21)12-24-5-3-14-17(4-6-24)22-19(23-18(14)26)25-7-9-27-10-8-25/h1-2,11H,3-10,12H2,(H,22,23,26)
InChIKeyCYOHNEYUQPFWKS-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.49
Rot. Bonds3

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

7-[(3,4-difluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665816) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 g/mol. Its IUPAC name is 7-[(3,4-difluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(3,4-difluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665816
Molecular FormulaC19H22F2N4O2
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name7-[(3,4-difluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C19H22F2N4O2/c20-15-2-1-13(11-16(15)21)12-24-5-3-14-17(4-6-24)22-19(23-18(14)26)25-7-9-27-10-8-25/h1-2,11H,3-10,12H2,(H,22,23,26)
InChIKeyCYOHNEYUQPFWKS-UHFFFAOYSA-N
XLogP1.49
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-difluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(3,4-difluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665816) is 7-[(3,4-difluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(3,4-difluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(3,4-difluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1ccc(F)c(F)c1)CC2.
What is the InChIKey of 7-[(3,4-difluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is CYOHNEYUQPFWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O2/c20-15-2-1-13(11-16(15)21)12-24-5-3-14-17(4-6-24)22-19(23-18(14)26)25-7-9-27-10-8-25/h1-2,11H,3-10,12H2,(H,22,23,26).
What are the key properties of 7-[(3,4-difluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(3,4-difluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 376.41 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-difluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).