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

C19H21F3N4O2 — CID 136665507

IUPAC2-morpholin-4-yl-7-[(2,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1cc(F)c(F)cc1F)CC2
InChIInChI=1S/C19H21F3N4O2/c20-14-10-16(22)15(21)9-12(14)11-25-3-1-13-17(2-4-25)23-19(24-18(13)27)26-5-7-28-8-6-26/h9-10H,1-8,11H2,(H,23,24,27)
InChIKeyFRDOQMBUGFUANP-UHFFFAOYSA-N
MW394.40 g/mol
LogP1.62
Rot. Bonds3

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

2-morpholin-4-yl-7-[(2,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665507) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 2-morpholin-4-yl-7-[(2,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-morpholin-4-yl-7-[(2,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665507
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name2-morpholin-4-yl-7-[(2,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1cc(F)c(F)cc1F)CC2
InChIInChI=1S/C19H21F3N4O2/c20-14-10-16(22)15(21)9-12(14)11-25-3-1-13-17(2-4-25)23-19(24-18(13)27)26-5-7-28-8-6-26/h9-10H,1-8,11H2,(H,23,24,27)
InChIKeyFRDOQMBUGFUANP-UHFFFAOYSA-N
XLogP1.62
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-7-[(2,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-morpholin-4-yl-7-[(2,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665507) is 2-morpholin-4-yl-7-[(2,4,5-trifluorophenyl)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-[(2,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-morpholin-4-yl-7-[(2,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1cc(F)c(F)cc1F)CC2.
What is the InChIKey of 2-morpholin-4-yl-7-[(2,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is FRDOQMBUGFUANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c20-14-10-16(22)15(21)9-12(14)11-25-3-1-13-17(2-4-25)23-19(24-18(13)27)26-5-7-28-8-6-26/h9-10H,1-8,11H2,(H,23,24,27).
What are the key properties of 2-morpholin-4-yl-7-[(2,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-morpholin-4-yl-7-[(2,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 394.40 g/mol, XLogP of 1.62, 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-[(2,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).