2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

C16H17FN4O — CID 131683785

IUPAC2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCc1ncnc2c1CCN(C(=O)Cc1ccc(F)cn1)CC2
InChIInChI=1S/C16H17FN4O/c1-11-14-4-6-21(7-5-15(14)20-10-19-11)16(22)8-13-3-2-12(17)9-18-13/h2-3,9-10H,4-8H2,1H3
InChIKeyHEUBFYMVMSEOTI-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.49
Rot. Bonds2

About 2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (PubChem CID 131683785) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
PubChem CID131683785
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCc1ncnc2c1CCN(C(=O)Cc1ccc(F)cn1)CC2
InChIInChI=1S/C16H17FN4O/c1-11-14-4-6-21(7-5-15(14)20-10-19-11)16(22)8-13-3-2-12(17)9-18-13/h2-3,9-10H,4-8H2,1H3
InChIKeyHEUBFYMVMSEOTI-UHFFFAOYSA-N
XLogP1.49
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The IUPAC name of 2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (CID 131683785) is 2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.
What is the SMILES notation for 2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The canonical SMILES for 2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is Cc1ncnc2c1CCN(C(=O)Cc1ccc(F)cn1)CC2.
What is the InChIKey of 2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The InChIKey is HEUBFYMVMSEOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O/c1-11-14-4-6-21(7-5-15(14)20-10-19-11)16(22)8-13-3-2-12(17)9-18-13/h2-3,9-10H,4-8H2,1H3.
What are the key properties of 2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone has a molecular weight of 300.34 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is sourced from PubChem (CID 131683785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).