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

C19H22ClFN4O2 — CID 136665504

IUPAC7-[(4-chloro-2-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(Cl)cc1F)CC2
InChIInChI=1S/C19H22ClFN4O2/c20-14-2-1-13(16(21)11-14)12-24-5-3-15-17(4-6-24)22-19(23-18(15)26)25-7-9-27-10-8-25/h1-2,11H,3-10,12H2,(H,22,23,26)
InChIKeyDFEQGLWKEYMMGR-UHFFFAOYSA-N
MW392.86 g/mol
LogP2.00
Rot. Bonds3

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

7-[(4-chloro-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665504) has the molecular formula C19H22ClFN4O2 and a molecular weight of 392.86 g/mol. Its IUPAC name is 7-[(4-chloro-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(4-chloro-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665504
Molecular FormulaC19H22ClFN4O2
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC Name7-[(4-chloro-2-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(Cl)cc1F)CC2
InChIInChI=1S/C19H22ClFN4O2/c20-14-2-1-13(16(21)11-14)12-24-5-3-15-17(4-6-24)22-19(23-18(15)26)25-7-9-27-10-8-25/h1-2,11H,3-10,12H2,(H,22,23,26)
InChIKeyDFEQGLWKEYMMGR-UHFFFAOYSA-N
XLogP2.00
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chloro-2-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-chloro-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665504) is 7-[(4-chloro-2-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-chloro-2-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-chloro-2-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(Cl)cc1F)CC2.
What is the InChIKey of 7-[(4-chloro-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is DFEQGLWKEYMMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O2/c20-14-2-1-13(16(21)11-14)12-24-5-3-15-17(4-6-24)22-19(23-18(15)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-[(4-chloro-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(4-chloro-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 392.86 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chloro-2-fluorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).