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

C19H23FN4O2 — CID 136665778

IUPAC7-[(4-fluorophenyl)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)cc1)CC2
InChIInChI=1S/C19H23FN4O2/c20-15-3-1-14(2-4-15)13-23-7-5-16-17(6-8-23)21-19(22-18(16)25)24-9-11-26-12-10-24/h1-4H,5-13H2,(H,21,22,25)
InChIKeyVWLAXUHLQGRKQX-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.35
Rot. Bonds3

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

7-[(4-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665778) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665778
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name7-[(4-fluorophenyl)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)cc1)CC2
InChIInChI=1S/C19H23FN4O2/c20-15-3-1-14(2-4-15)13-23-7-5-16-17(6-8-23)21-19(22-18(16)25)24-9-11-26-12-10-24/h1-4H,5-13H2,(H,21,22,25)
InChIKeyVWLAXUHLQGRKQX-UHFFFAOYSA-N
XLogP1.35
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665778) is 7-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(4-fluorophenyl)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)cc1)CC2.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is VWLAXUHLQGRKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c20-15-3-1-14(2-4-15)13-23-7-5-16-17(6-8-23)21-19(22-18(16)25)24-9-11-26-12-10-24/h1-4H,5-13H2,(H,21,22,25).
What are the key properties of 7-[(4-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(4-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 358.42 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).