4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C19H22F3N3O3 — CID 155854927

IUPAC4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCc3ncnc(C4CC4)c3CC2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O.C2HF3O2/c1-12-2-5-14(21-12)10-20-8-6-15-16(7-9-20)18-11-19-17(15)13-3-4-13;3-2(4,5)1(6)7/h2,5,11,13H,3-4,6-10H2,1H3;(H,6,7)
InChIKeySBTGRLUMBRZMBA-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.49
Rot. Bonds3

About 4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 155854927) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is 4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID155854927
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCc3ncnc(C4CC4)c3CC2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O.C2HF3O2/c1-12-2-5-14(21-12)10-20-8-6-15-16(7-9-20)18-11-19-17(15)13-3-4-13;3-2(4,5)1(6)7/h2,5,11,13H,3-4,6-10H2,1H3;(H,6,7)
InChIKeySBTGRLUMBRZMBA-UHFFFAOYSA-N
XLogP3.49
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,7-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155845884
4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 118744217
N-cyclobutyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746206
4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118743407
4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118745538
3-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 62218058
8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155848726
(3aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127023806
(3aS,6aR)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171696916
3-methoxy-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155855672
N,N-dimethyl-2-[[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746010
2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155833321

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 155854927) is 4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCc3ncnc(C4CC4)c3CC2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is SBTGRLUMBRZMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O.C2HF3O2/c1-12-2-5-14(21-12)10-20-8-6-15-16(7-9-20)18-11-19-17(15)13-3-4-13;3-2(4,5)1(6)7/h2,5,11,13H,3-4,6-10H2,1H3;(H,6,7).
What are the key properties of 4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 397.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).