1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone

C30H35N5O2 — CID 59670499

IUPAC1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone
SMILESO=C(Cc1ccccc1Oc1ccccc1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C30H35N5O2/c36-29(21-23-7-4-5-12-28(23)37-26-10-2-1-3-11-26)34-15-13-24-22-31-30(32-27(24)14-16-34)35-19-17-33(18-20-35)25-8-6-9-25/h1-5,7,10-12,22,25H,6,8-9,13-21H2
InChIKeyFOHCHASUSSCGLY-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.11
Rot. Bonds6

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

1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone (PubChem CID 59670499) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone
PubChem CID59670499
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone
SMILESO=C(Cc1ccccc1Oc1ccccc1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C30H35N5O2/c36-29(21-23-7-4-5-12-28(23)37-26-10-2-1-3-11-26)34-15-13-24-22-31-30(32-27(24)14-16-34)35-19-17-33(18-20-35)25-8-6-9-25/h1-5,7,10-12,22,25H,6,8-9,13-21H2
InChIKeyFOHCHASUSSCGLY-UHFFFAOYSA-N
XLogP4.11
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone with MolForge

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Related Compounds

2-(2-chlorophenyl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 59670372
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(3-methoxyphenyl)ethanone
CID 59670385
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone
CID 59670212
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone
CID 59670463
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone
CID 59669981
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 59670424
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methoxypropan-1-one
CID 59670065
cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 59670204
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone
CID 59670097
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone
CID 59670038
(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 59670235
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone
CID 59670363

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone?
The IUPAC name of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone (CID 59670499) is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone?
The canonical SMILES for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone is O=C(Cc1ccccc1Oc1ccccc1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.
What is the InChIKey of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone?
The InChIKey is FOHCHASUSSCGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c36-29(21-23-7-4-5-12-28(23)37-26-10-2-1-3-11-26)34-15-13-24-22-31-30(32-27(24)14-16-34)35-19-17-33(18-20-35)25-8-6-9-25/h1-5,7,10-12,22,25H,6,8-9,13-21H2.
What are the key properties of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone?
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone has a molecular weight of 497.64 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone is sourced from PubChem (CID 59670499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).