2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C21H26FN3O3 — CID 131680796

IUPAC2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCCc1nc2c(c(=O)n1CCOC)CCN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C21H26FN3O3/c1-3-19-23-18-8-10-24(20(26)14-15-5-4-6-16(22)13-15)9-7-17(18)21(27)25(19)11-12-28-2/h4-6,13H,3,7-12,14H2,1-2H3
InChIKeyDEUCIZYSAFNBGI-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.76
Rot. Bonds6

About 2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 131680796) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID131680796
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCCc1nc2c(c(=O)n1CCOC)CCN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C21H26FN3O3/c1-3-19-23-18-8-10-24(20(26)14-15-5-4-6-16(22)13-15)9-7-17(18)21(27)25(19)11-12-28-2/h4-6,13H,3,7-12,14H2,1-2H3
InChIKeyDEUCIZYSAFNBGI-UHFFFAOYSA-N
XLogP1.76
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 131680796) is 2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is CCc1nc2c(c(=O)n1CCOC)CCN(C(=O)Cc1cccc(F)c1)CC2.
What is the InChIKey of 2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is DEUCIZYSAFNBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-3-19-23-18-8-10-24(20(26)14-15-5-4-6-16(22)13-15)9-7-17(18)21(27)25(19)11-12-28-2/h4-6,13H,3,7-12,14H2,1-2H3.
What are the key properties of 2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 387.46 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[2-(3-fluorophenyl)acetyl]-3-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 131680796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).